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2159-42-4

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Basic Information
CAS No.: 2159-42-4
Name: 2-(3,4-DIMETHYLBENZOYL)BENZOIC ACID
Article Data: 10
Molecular Structure:
Molecular Structure of 2159-42-4 (2-(3,4-DIMETHYLBENZOYL)BENZOIC ACID)
Formula: C16H14O3
Molecular Weight: 254.285
Synonyms: Benzoicacid, o-(3,4-dimethylbenzoyl)- (7CI);2-(3,4-Dimethylbenzoyl)benzoic acid;NSC201577;
Density: 1.195 g/cm3
Melting Point: 168 °C
Boiling Point: 468.6 °C at 760 mmHg
Flash Point: 251.3 °C
PSA: 54.37000
LogP: 3.23260
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Specification

The Benzoic acid,2-(3,4-dimethylbenzoyl)- is an organic compound with the formula C16H14O3. The IUPAC name of this chemical is 2-(3,4-Dimethylbenzoyl)benzoic acid. With the CAS registry number 2159-42-4, it is also named as 3',4'-Dimethylbenzophenone-2-carboxylic acid. Besides, its molecular weight is 254.28.

The physical properties of Benzoic acid,2-(3,4-dimethylbenzoyl)- are: (1)ACD/LogP: 3.23; (2)ACD/LogD (pH 5.5): 1.19; (3)ACD/LogD (pH 7.4): 0.14; (4)ACD/BCF (pH 5.5): 1.52; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 12.37; (7)ACD/KOC (pH 7.4): 1.1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 43.37 Å2; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 72.62 cm3; (14)Molar Volume: 212.6 cm3; (15)Polarizability: 28.79×10-24 cm3; (16)Surface Tension: 49.6 dyne/cm; (17)Density: 1.195 g/cm3; (18)Flash Point: 251.3 °C; (19)Enthalpy of Vaporization: 77 kJ/mol; (20)Boiling Point: 468.6 °C at 760 mmHg; (21)Vapour Pressure: 1.39E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ccccc2C(=O)c1cc(c(cc1)C)C
(2)Std. InChI: InChI=1S/C16H14O3/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3,(H,18,19)
(3)Std. InChIKey: AYVFSZDAFPVJOA-UHFFFAOYSA-N