18962-05-5 (4-异丙氧基苯甲醛,4-(propan-2-yloxy)benzaldehyde)

CAS号:
18962-05-5
中文名称:
4-异丙氧基苯甲醛
英文名称:
4-(propan-2-yloxy)benzaldehyde
安全信息:
分子式:
C10H12O2
分子量:
164.201083183289
简介:
ALDH1A3-IN-3 (化合物 16) 是一种有效的 ALDH1A3 抑制剂,IC50 值为 0.26 μM。ALDH1A3-IN-3 也是 ALDH3A1 的底物。ALDH1A3-IN-3 可用于前列腺癌的研究。

4-异丙氧基苯甲醛(18962-05-5)名称与标识符

名称

中文别名:
4-异丙氧基苯甲醛;3,3-二溴-4,4-二苯酚;4-Isopropoxybenzaldehyde 4-异丙氧基苯甲醛;对异丙氧基苯甲醛;4-丙-2-氧基苯甲醛;4-异丙氧基苯甲醛,97%;
英文别名:
4-Isopropoxybenzaldehyde;4-propan-2-yloxybenzaldehyde;4-ISOPROPOXY-1-FORMYLBENZENE;4-iso-propyloxybenzaldehyde;p-isopropoxybenzaldehyde;p-isopropyloxy benzaldehyde;Benzaldehyde,p-isopropoxy- (6CI,8CI);4-(1-Methylethoxy)benzaldehyde;4-(Isopropyloxy)benzaldehyde;4-(Propan-2-yloxy)benzaldehyde;4-[(1-Methylethyl)oxy]benzaldehyde;NSC 69072;p-(Isopropyloxy)benzaldehyde;AKOS 226-45;AKOS BC-2523;AKOS B000275;ASISCHEM R42745;BUTTPARK 32\08-27;4-Isopropoxybenzaldehyde,98%;Benzaldehyde, 4-(1-methylethoxy)-;4-iso-Propoxybenzaldehyde;WDANSDASCKBVKH-UHFFFAOYSA-N;4-(Propan-2-Yl-Oxy)Benzaldehyde;4-(methylethoxy)benzaldehyde;NSC69072;PubChem9651;4-isopropoxy-benzaldehyde;4-isopropyloxy benzaldehyde;S;ALDH1A3-IN-3;EN300-39747;HY-W017186;DTXSID50290510;FT-0646973;DS-14340;BB 0237064;MFCD00052357;F1997-0003;AKOS000190485;SCHEMBL384361;Benzaldehyde,4-(1-methylethoxy)-;SY032652;4-isopropoxybenzaldehyde;4-ISOPROPOXY-1-FORMYLBENZENE;4-(1-methylethoxy)-benzaldehyde;W-201692;18962-05-5;NS00126249;4-(isopropyloxy)-benzaldehyde;CS-W017902;CHEMBL5075900;NSC-69072;BDBM50585950;I0949;Z53833127;4-isopropoxybenzaldehyde, AldrichCPR;FT-0618820;A813335;DTXCID80241656;BBL028041;STK346821;ALBB-001159;DB-044711;

标识符

MDL:
MFCD00052357
InChIKey:
WDANSDASCKBVKH-UHFFFAOYSA-N
Inchi:
1S/C10H12O2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
SMILES:
O(C1C=CC(C=O)=CC=1)C(C)C
BRN:
742921

4-异丙氧基苯甲醛(18962-05-5)物化性质

实验特性

  • LogP : 2.28630
  • PSA : 26.30000
  • 折射率 : 1.545-1.547
  • 沸点 : 112°C/5mmHg(lit.)
  • 闪点 : 113 ºC
  • 颜色与性状 : Liquid
  • 溶解性 : 不确定
  • 敏感性 : Air Sensitive
  • 密度 : 1.036

计算特性

  • 精确分子量 : 164.08400
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 3
  • 同位素质量 : 164.084
  • 重原子数量 : 12
  • 复杂度 : 135
  • 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) : 2.6
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 26.3

4-异丙氧基苯甲醛(18962-05-5)国际标准相关数据

EINECS:
000-000-0

4-异丙氧基苯甲醛(18962-05-5)海关数据

海关编码:
2912499000
海关数据:

中国海关编码:

2912499000

概述:

2912499000. 其他醛醚、醛酚及含其他含氧基的醛. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%

申报要素:

品名, 成分含量, 用途, 四聚甲醛报明外观

Summary:

2912499000. other aldehyde-ethers, aldehyde-phenols and aldehydes with other oxygen function. VAT:17.0%. Tax rebate rate:9.0%. . MFN tariff:5.5%. General tariff:30.0%

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4-异丙氧基苯甲醛(18962-05-5)相关文献

4-异丙氧基苯甲醛(18962-05-5)参考资料

Reaxys RN:
742921
Beilstein:
742921
PubChem CID:

4-异丙氧基苯甲醛(18962-05-5) MSDS

基础信息

Name:4-Isopropoxybenzaldehyde Material Safety Data Sheet
Synonym:None Known
CAS:18962-05-5
Section 1 - Chemical Product ? MSDS Name:4-Isopropoxybenzaldehyde Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
18962-05-54-Isopropoxybenzaldehyde98%unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Air sensitive.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
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. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
? Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Place under an inert atmosphere.

Section 7 - HANDLING and STORAGE
? Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Avoid contact with skin and eyes. Keep container tightly closed. Avoid ingestion and inhalation. Handle under an inert atmosphere. Store protected from air. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container. Do not expose to air. Store under an inert atmosphere.

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# 18962-05-5: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Clear liquid
Color: colorless to yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 108 - 110 deg C @ 5 mmHg
Freezing/Melting Point: Not available.
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: C10H12O2
Molecular Weight: 164.21

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures. Air sensitive.
Conditions to Avoid:
Exposure to air.
Incompatibilities with Other Materials:
Strong bases, strong oxidizing agents, strong reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 18962-05-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Isopropoxybenzaldehyde - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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# 18962-05-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 18962-05-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 18962-05-5 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A