83823-06-7 (6-氯-2H-苯吡喃-3-甲酸,6-Chloro-2H-chromene-3-carboxylic acid)

快速询单

结构式：

6-氯-2H-苯吡喃-3-甲酸MOL文件

CAS号：

83823-06-7

中文名称：

6-氯-2H-苯吡喃-3-甲酸

英文名称：

6-Chloro-2H-chromene-3-carboxylic acid

分子式：

C₁₀H₇ClO₃

分子量：

210.613782167435

6-氯-2H-苯吡喃-3-甲酸(83823-06-7)名称与标识符

名称

中文别名：

6-氯-2H-苯吡喃-3-甲酸;6-氯-2H-苯并吡喃-3-碳酸;6-氯-2H-色烯-3-甲酸;

英文别名：

6-Chloro-2H-chromene-3-carboxylic acid;6-CHLORO-2H-1-BENZOPYRAN-3-CARBOXYLIC ACID;6-Chloro-2H-1-benzopyran-3-carboxylic acid (ACI);6-Chloro-1-benzopyran-3-carboxylic acid;6-Chloro-2H-benzopyran-3-carboxylic acid;2H-1-Benzopyran-3-carboxylicacid, 6-chloro-;HMS558H13;EN300-15388;4G-399S;F2121-0014;Maybridge1_005975;CCG-253722;FT-0621034;SCHEMBL432482;83823-06-7;SY157814;MFCD00052362;DTXSID30344444;CS-0059245;SB38939;Z137625188;AKOS001176835;J-518519;2H-1-Benzopyran-3-carboxylic acid, 6-chloro-;6-Chloro-2H-chromene-3-carboxylic acid #;A840658;6-Chloro[2H]-benzopyran-3-carboxylic acid;DB-056748;

标识符

MDL：

MFCD00052362

InChIKey：

ZRCGKWSNRRTAJY-UHFFFAOYSA-N

Inchi：

1S/C10H7ClO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-4H,5H2,(H,12,13)

SMILES：

O=C(C1COC2C(=CC(=CC=2)Cl)C=1)O

BRN：

4426673

6-氯-2H-苯吡喃-3-甲酸(83823-06-7)物化性质

实验特性

LogP : 2.20040
PSA : 46.53000
沸点 : 367°Cat760mmHg
熔点 : 244-246°C
闪点 : 175.7°C
颜色与性状 : 固体
溶解性 : 未确定
密度 : 1.474

计算特性

精确分子量 : 210.00800
氢键供体数量 : 1
氢键受体数量 : 3
可旋转化学键数量 : 1
同位素质量 : 209.000547
重原子数量 : 14
复杂度 : 275
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.1
互变异构体数量 : 无
表面电荷 : 0
拓扑分子极性表面积 : 49.4

6-氯-2H-苯吡喃-3-甲酸(83823-06-7)安全信息

安全说明： S22-S24/25
危险品标志： Xi
危害声明：Irritant
警示性声明：P264+P280+P305+P351+P338+P337+P313
储存条件： storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
危险类别码： 36
信号词： warning
HazardClass： IRRITANT

6-氯-2H-苯吡喃-3-甲酸(83823-06-7)海关数据

海关编码：

2916190090

海关数据：

中国海关编码：

2916190090

概述：

2916190090 其他不饱和无环一元羧酸（包括其酸酐、酰卤化物，过氧化物和过氧酸以及它们的衍生物）。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。最惠国关税:6.5%。普通关税:30.0%

申报要素：

品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装

监管条件：

A.入境货物通关单
B.出境货物通关单

检验检疫类别：

R.进口食品卫生监督检验
S.出口食品卫生监督检验
M.进口商品检验
N.出口商品检验

Summary：

2916190090 unsaturated acyclic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:6.5%。general tariff:30.0%

6-氯-2H-苯吡喃-3-甲酸(83823-06-7)推荐厂家更多厂家(17)

公司名称	手机号/电话	联系人	QQ	询单
JACS-郑州杰克斯化工产品有限公司	15981966935 0371-86259281	杰克斯JACS	893596907	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
金锦乐（湖南）化学有限公司		金锦乐	1226360695	询单
杰达维（上海）医药科技发展有限公司	13651849907 021-64340559	石小姐	3004189204	询单
湖北常鑫盛化工有限公司	18971238634	吴经理	2189484023	询单
湖北垚烁泉化工有限公司	18971203904	黄经理	1601302530	询单
南通敏言生物医药科技有限公司	18662920231 0513-85921823	宋经理	2058837229	询单
江苏艾康生物医药研发有限公司	18795912720 025-66061636	杨情情	3004779232	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单

6-氯-2H-苯吡喃-3-甲酸(83823-06-7)合成路线

合成路线：1 步

57543-67-6

_95%

83823-06-7

反应条件：

1.1 Reagents: Sodium hydroxide Solvents: Water ; 5 h, reflux
1.2 Reagents: Hydrochloric acid Solvents: Water ; pH 10, cooled

参考文献：

Synthesis and evaluation of 3-nitro-2H-chromene derivatives as new antibacterials

Xiao, Guo-qiang; et al, Huaxi Yaoxue Zazhi, 2012, 27(3), 235-237

合成路线：1 步

57543-67-6

_95%

83823-06-7

反应条件：

1.1 Reagents: Sodium hydroxide Solvents: Water ; 5 h, reflux; reflux → 0 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ; pH 1, 0 °C

参考文献：

3-Nitro-2H-chromenes as a New Class of Inhibitors against Thioredoxin Reductase and Proliferation of Cancer Cells

Xiao, Guo-Qiang; et al, Archiv der Pharmazie (Weinheim, 2012, 345(10), 767-770

合成路线：1 步

1215266-96-8

_87%

83823-06-7

反应条件：

1.1 Catalysts: Potassium hydroxide Solvents: Water ; 48 h, reflux; reflux → rt
1.2 Reagents: Hydrochloric acid Solvents: Water ; acidified, rt

参考文献：

Strong base- or acid-mediated chemoselectivity shifts in the synthesis of 2H-chromene or coumarin derivatives from common Baylis-Hillman adducts

Faridoon; et al, Tetrahedron, 2015, 71(29), 4868-4873

合成路线：1 步

57544-34-0

_70%

83823-06-7

反应条件：

1.1 Reagents: Silver oxide (Ag2O) Solvents: Ethanol , Water

参考文献：

6-Chloro-2,3-dihydro-4H-1-benzopyrancarboxylic acids: synthesis, optical resolution and absolute configuration

Loiodice, Fulvio; et al, Tetrahedron: Asymmetry, 1995, 6(4), 1001-11

合成路线：1 步

1505045-96-4

_10%

83823-06-7

反应条件：

1.1 Catalysts: Potassium hydroxide Solvents: Tetrahydrofuran , Water ; 4 h, reflux
1.2 Reagents: Hydrochloric acid Solvents: Water

参考文献：

Strong base- or acid-mediated chemoselectivity shifts in the synthesis of 2H-chromene or coumarin derivatives from common Baylis-Hillman adducts

Faridoon; et al, Tetrahedron, 2015, 71(29), 4868-4873

合成路线：1 步

635-93-8

107-13-1

83823-06-7

反应条件：

1.1 Reagents: Dabco Solvents: Acrylonitrile ; 110 °C
1.2 Reagents: Sodium hydroxide Solvents: Water ; 60 °C

参考文献：

Discovery of (S)-6-methoxy-chroman-3-carboxylic acid (4-pyridin-4-yl-phenyl)-amide as potent and isoform selective ROCK2 inhibitors

Pan, Jinpeng; et al, Bioorganic & Medicinal Chemistry, 2019, 27(7), 1382-1390

合成路线：2 步

635-93-8

107-13-1

83823-06-7

反应条件：

1.1 Reagents: Dabco ; 24 h, reflux
2.1 Reagents: Sodium hydroxide Solvents: Tetrahydrofuran ; 6 h, reflux

参考文献：

10-Camphorsulfonic acid ((+/-)-CSA) catalyzed facile one-pot synthesis of a new class of 2,5-disubstituted 1,3,4-oxadiazoles

Mule, Siva Nagi Reddy; et al, RSC Advances, 2014, 4(102), 58397-58403

合成路线：2 步

635-93-8

107-02-8

83823-06-7

反应条件：

1.1 Reagents: Potassium carbonate Solvents: 1,4-Dioxane
2.1 Reagents: Silver oxide (Ag2O) Solvents: Ethanol , Water

参考文献：

6-Chloro-2,3-dihydro-4H-1-benzopyrancarboxylic acids: synthesis, optical resolution and absolute configuration

Loiodice, Fulvio; et al, Tetrahedron: Asymmetry, 1995, 6(4), 1001-11

合成路线：2 步

1663-39-4

635-93-8

83823-06-7

反应条件：

1.1 Catalysts: Dabco Solvents: Chloroform
2.1 Catalysts: Potassium hydroxide Solvents: Water ; 48 h, reflux; reflux → rt
2.2 Reagents: Hydrochloric acid Solvents: Water ; acidified, rt

参考文献：

Strong base- or acid-mediated chemoselectivity shifts in the synthesis of 2H-chromene or coumarin derivatives from common Baylis-Hillman adducts

Faridoon; et al, Tetrahedron, 2015, 71(29), 4868-4873

6-氯-2H-苯吡喃-3-甲酸(83823-06-7)上下游

6-氯色满-3-羧酸

6-氯-2H-苯吡喃-3-甲酸(83823-06-7)参考资料

Reaxys RN：

PubChem CID：

596929

6-氯-2H-苯吡喃-3-甲酸(83823-06-7) MSDS

基础信息

Name:	6-Chloro-2H-chromene-3-carboxylic acid Material Safety Data Sheet
Synonym:	6-Chloro-2H-1-benzopyran-3-carboxylic aci
CAS:	83823-06-7

Section 1 - Chemical Product ? MSDS Name:6-Chloro-2H-chromene-3-carboxylic acid Material Safety Data Sheet
Synonym:6-Chloro-2H-1-benzopyran-3-carboxylic aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
83823-06-7	6-Chloro-2H-chromene-3-carboxylic acid	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
? Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
? General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
? Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 83823-06-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Solid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 244 - 246 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H7ClO3
Molecular Weight: 211

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 83823-06-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Chloro-2H-chromene-3-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
?

Section 13 - DISPOSAL CONSIDERATIONS
? Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
?
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 83823-06-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 83823-06-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 83823-06-7 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A