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CAS No.: | 4655-10-1 |
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Name: | 4'-CHLORO-BIPHENYL-3-CARBOXYLIC ACID |
Molecular Structure: | |
Formula: | C13H9ClO2 |
Molecular Weight: | 232.666 |
Synonyms: | 3-Biphenylcarboxylicacid, 4'-chloro- (8CI);3-(4-Chlorophenyl)benzoic acid;4'-Chlorobiphenyl-3-carboxylic acid; |
Density: | 1.298 g/cm3 |
Melting Point: | 248-250 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 417.4 °C at 760 mmHg |
Flash Point: | 206.2 °C |
Hazard Symbols: | Xi |
PSA: | 37.30000 |
LogP: | 3.70520 |
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The [1, 1'-Biphenyl]-3-carboxylicacid, 4'-chloro-, with the CAS registry number of 4655-10-1, is also known as 3-(4-Chlorophenyl)benzoic acid. This chemical's molecular formula is C13H9ClO2 and molecular weight is 232.66. What's more, its systematic name is called 4'-Chlorobiphenyl-3-carboxylic acid.
Physical properties about [1, 1'-Biphenyl]-3-carboxylicacid, 4'-chloro- are: (1)ACD/LogP: 4.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 1.47; (5)ACD/BCF (pH 5.5): 46.15; (6)ACD/BCF (pH 7.4): 1.52; (7)ACD/KOC (pH 5.5): 208.65; (8)ACD/KOC (pH 7.4): 6.87; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 62.66 cm3; (15)Molar Volume: 179.1 cm3; (16)Surface Tension: 50.8 dyne/cm; (17)Density: 1.298 g/cm3; (18)Flash Point: 206.2 °C; (19)Enthalpy of Vaporization: 70.72 kJ/mol; (20)Boiling Point: 417.4 °C at 760 mmHg; (21)Vapour Pressure: 1.03E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ccc(c1cccc(C(=O)O)c1)cc2
(2) InChI: InChI=1/C13H9ClO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,(H,15,16)
(3) InChIKey: OWFMSKZVCPGDEJ-UHFFFAOYAL