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80866-86-0

Basic Information
CAS No.: 80866-86-0
Name: 4-[4-(2-CARBOXYBENZOYL)PHENYL]BUTYRIC ACID
Molecular Structure:
Molecular Structure of 80866-86-0 (4-[4-(2-CARBOXYBENZOYL)PHENYL]BUTYRIC ACID)
Formula: C18H16O5
Molecular Weight: 312.322
Synonyms: Benzenebutanoic acid, 4-(2-carboxybenzoyl)-;2-[4-(3-Carboxy-propyl)-benzoyl]-benzoic acid;
EINECS: 279-590-9
Density: 1.298 g/cm3
Melting Point: 151-154 °C(lit.)
Boiling Point: 575.3 °C at 760 mmHg
Flash Point: 315.8 °C
PSA: 91.67000
LogP: 3.02310
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Specification

The CAS register number of 4-(2-Carboxybenzoyl)benzenebutyric acid is 80866-86-0. It also can be called as Benzenebutanoic acid, 4-(2-carboxybenzoyl)- and the IUPAC name about this chemical is 2-[4-(4-hydroxy-4-oxobutyl)benzoyl]benzoic acid. The molecular formula about this chemical is C18H16O5 and molecular weight is 312.32. It belongs to the following product categories which include C13 to C42+; Carbonyl Compounds; Carboxylic Acids and so on.

Physical properties about 4-(2-Carboxybenzoyl)benzenebutyric acid are: (1)ACD/LogP: 2.51; (2)ACD/LogD (pH 5.5): -0.48; (3)ACD/LogD (pH 7.4): -2.21; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 69.67Å2; (12)Index of Refraction: 1.609; (13)Molar Refractivity: 83.35 cm3; (14)Molar Volume: 240.5 cm3; (15)Polarizability: 33.04x10-24cm3; (16)Surface Tension: 59.1 dyne/cm; (17)Enthalpy of Vaporization: 90.65 kJ/mol; (18)Boiling Point: 575.3 °C at 760 mmHg; (19)Vapour Pressure: 4.46E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1C(=O)c2ccc(cc2)CCCC(=O)O
(2)InChI: InChI=1/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)
(3)InChIKey: PBCSZTCIOAKNOF-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C18H16O5/c19-16(20)7-3-4-12-8-10-13(11-9-12)17(21)14-5-1-2-6-15(14)18(22)23/h1-2,5-6,8-11H,3-4,7H2,(H,19,20)(H,22,23)
(5)Std. InChIKey: PBCSZTCIOAKNOF-UHFFFAOYSA-N