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4794-04-1

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Basic Information
CAS No.: 4794-04-1
Name: 1,4-Dihydrobenzoic acid
Article Data: 19
Molecular Structure:
Molecular Structure of 4794-04-1 (1,4-Dihydrobenzoic acid)
Formula: C7H8O2
Molecular Weight: 124.139
Synonyms: 1,4-Dihydrobenzoicacid;2,5-Cyclohexadienecarboxylic acid;cyclohexa-2,5-diene-1-carboxylic acid;1,4-Dihydrobenzoic acid;
EINECS: 225-349-8
Density: 1.179 g/cm3
Boiling Point: 245.3 °C at 760 mmHg
Flash Point: 110.6 °C
PSA: 37.30000
LogP: 1.20330
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Specification

The 1,4-Dihydrobenzoic acid, with the CAS registry number 4794-04-1 and EINECS registry number 225-349-8, has the systematic name and IUPAC name of cyclohexa-2,5-diene-1-carboxylic acid. And the molecular formula of the chemical is C7H8O2.

The characteristics of 1,4-Dihydrobenzoic acid are as followings: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.65; (4)ACD/LogD (pH 7.4): -2.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.88; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 32.98 cm3; (15)Molar Volume: 105.2 cm3; (16)Polarizability: 13.07×10-24cm3; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.179 g/cm3; (19)Flash Point: 110.6 °C; (20)Enthalpy of Vaporization: 53.12 kJ/mol; (21)Boiling Point: 245.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00943 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C\1/C=C\C/C=C/1
(2)InChI: InChI=1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)
(3)InChIKey: SITZRXZBFQSDJO-UHFFFAOYAQ