2581-36-4 (苯甲酸,3,3'-亚甲基双[6-羟基-5-甲基-,Benzoic acid,3,3'-methylenebis[6-hydroxy-5-methyl-)

CAS号:
2581-36-4
中文名称:
苯甲酸,3,3'-亚甲基双[6-羟基-5-甲基-
英文名称:
Benzoic acid,3,3'-methylenebis[6-hydroxy-5-methyl-
分子式:
C17H16O6
分子量:
316.305345535278

苯甲酸,3,3'-亚甲基双[6-羟基-5-甲基-(2581-36-4)名称与标识符

名称

英文别名:
5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid;2,3-CRESOTIC ACID, 5,5'-METHYLENEDI-;3,3'-dicarboxy-4,4'-dihydroxy-5,5'-dimethyldiphenylmethane;4.4'-Dioxy-5.5'-dimethyl-diphenylmethan-dicarbonsaeure-(3.3');5,5'-Methylenedi-2,3-cresotic acid;6,6'-Dihydroxy-5,5'-dimethyl-3,3'-methandiyl-di-benzoesaeure;6,6'-dihydroxy-5,5'-dimethyl-3,3'-methanediyl-di-benzoic acid;BRN 3433298;Methylen-di-o-kresotinsaeure;NSC408488;NSC623548;o-Cresotic acid, 5,5'-methylenedi-;NSC 408488;NSC 623548;5,5'-Methylenebis(2-hydroxy-3-methylbenzoic acid);SCHEMBL9755153;2581-36-4;5,5''-methylenebis(2-hydroxy-3-methylbenzoic acid);2,2'-DIHYDROXY-3,3'-DIMETHYL-5,5'-METHYLENEDIBENZOIC ACID;NSC-623548;Oprea1_231968;BDBM50056920;CS-0450432;CHEMBL113835;2, 5,5'-methylenedi-;NSC-408488;S3D8KC88KC;Benzoic acid, 3,3'-methylenebis(6-hydroxy-5-methyl-;o-Cresotic acid,5'-methylenedi-;Benzoic acid,3'-methylenebis[6-hydroxy-5-methyl-;MFCD00045821;5,5'-Methylenedi-o-cresotic acid;DTXSID90180466;2-10-00-00398 (Beilstein Handbook Reference);3,3'-Methylenebis(6-hydroxy-5-methylbenzoic acid);UNII-S3D8KC88KC;5,5 inverted exclamation mark -Methylenebis(2-hydroxy-3-methylbenzoic Acid);5-(3-carboxy-4-hydroxy-5-methylbenzyl)-2-hydroxy-3-methylbenzoic acid;AKOS030492889;5-[(3-carboxy-4-hydroxy-5-methyl-phenyl)methyl]-2-hydroxy-3-methyl-benzoic acid;WLN: QVR BQ C1 E1R DQ C1 EVQ;SY274866;

标识符

InChIKey:
UPLNCYRSCVJILM-UHFFFAOYSA-N
Inchi:
1S/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23)
SMILES:
OC1C(C(=O)O)=CC(=CC=1C)CC1C=C(C(=O)O)C(=C(C)C=1)O

苯甲酸,3,3'-亚甲基双[6-羟基-5-甲基-(2581-36-4)物化性质

实验特性

  • LogP : 2.70180
  • PSA : 115.06
  • 折射率 : 1.664
  • 沸点 : 560.4°Cat760mmHg
  • 闪点 : 306.8°C
  • 密度 : 1.416

计算特性

  • 精确分子量 : 316.09468
  • 氢键供体数量 : 4
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 4
  • 同位素质量 : 316.095
  • 重原子数量 : 23
  • 复杂度 : 410
  • 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) : 4
  • 拓扑分子极性表面积 : 115A^2