Product Name

  • Name

    4'-FORMYL-BIPHENYL-2-CARBOXYLIC ACID

  • EINECS
  • CAS No. 112804-58-7
  • Article Data1
  • CAS DataBase
  • Density 1.264 g/cm3
  • Solubility
  • Melting Point 167 °C
  • Formula C14H10O3
  • Boiling Point 407.4 °C at 760 mmHg
  • Molecular Weight 226.232
  • Flash Point 214.4 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 112804-58-7 (4'-FORMYL-BIPHENYL-2-CARBOXYLIC ACID)
  • Hazard Symbols IrritantXi
  • Synonyms AKOS BAR-0259;4-FORMYL-BIPHENYL-2-CARBOXYLIC ACID;4-FORMYL-BIPHENYL-2-CARBOXYLIC ACID;4-FORMYL[1,1-BIPHENYL]-2-CARBOXYLIC ACID;2-(4-Formylphenyl)benzoic acid;2-Biphenyl-4-forMyl-carboxylic acid
  • PSA 54.37000
  • LogP 2.86430

[1,1'-Biphenyl]-2-carboxylicacid, 4'-formyl- Specification

The [1,1'-Biphenyl]-2-carboxylicacid, 4'-formyl-, with its CAS registry number 112804-58-7, has the systematic name of 4'-formylbiphenyl-2-carboxylic acid. And it has the molecular formula of C14H10O3 and molecular weight of 226.23. Besides, it is irritant which may cause inflammation to the skin or other mucous membranes.

The characteristics of [1,1'-Biphenyl]-2-carboxylicacid, 4'-formyl- are as follows: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1.49; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.61; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 64.52 cm3; (15)Molar Volume: 178.9 cm3; (16)Polarizability: 25.58×10-24cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.264 g/cm3; (19)Flash Point: 214.4 °C; (20)Enthalpy of Vaporization: 69.52 kJ/mol; (21)Boiling Point: 407.4 °C at 760 mmHg; (22)Vapour Pressure: 2.28E-07 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=Cc1ccc(cc1)c2ccccc2C(=O)O
(2)InChI:InChI=1/C14H10O3/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h1-9H,(H,16,17)
(3)InChIKey:VOHABWOWKDXZIM-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C14H10O3/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h1-9H,(H,16,17)
(5)Std. InChIKey:VOHABWOWKDXZIM-UHFFFAOYSA-N

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