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2159-40-2

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Basic Information
CAS No.: 2159-40-2
Name: 2(4-BROMOBENZOYL)BENZOIC ACID
Article Data: 21
Molecular Structure:
Molecular Structure of 2159-40-2 (2(4-BROMOBENZOYL)BENZOIC ACID)
Formula: C14H9BrO3
Molecular Weight: 305.128
Synonyms: Benzoic acid, 2-(4-bromobenzoyl)-;Benzoic acid, o-(p-bromobenzoyl)-;Benzoic acid, 2- (4-bromobenzoyl)-;
Density: 1.554 g/cm3
Melting Point: 158°C
Boiling Point: 482.7 °C at 760 mmHg
Flash Point: 245.7 °C
PSA: 54.37000
LogP: 3.37830
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  • 2-(4-Bromobenzoyl)benzoic acid CAS NO.2159-40-2

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Specification

This chemical is called 2-(4-Bromobenzoyl)benzoic acid, and it's also named as o-(p-Bromobenzoyl)benzoic acid. With the molecular formula of C14H9BrO3, its molecular weight is 305.1235. The CAS registry number of this chemical is 2159-40-2.

Other characteristics of the 2-(4-Bromobenzoyl)benzoic acid can be summarised as followings: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.05; (4)ACD/LogD (pH 7.4): 0.14; (5)ACD/BCF (pH 5.5): 1.1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.86; (8)ACD/KOC (pH 7.4): 1.08; (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: 1.639; (14)Molar Refractivity: 70.66 cm3; (15)Molar Volume: 196.2 cm3; (16)Polarizability: 28.01×10-24cm3; (17)Surface Tension: 57.1 dyne/cm; (18)Density: 1.554 g/cm3; (19)Flash Point: 245.7 °C; (20)Enthalpy of Vaporization: 78.75 kJ/mol; (21)Boiling Point: 482.7 °C at 760 mmHg; (22)Vapour Pressure: 3.96E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccc(Br)cc1)c2ccccc2C(=O)O
2.InChI: InChI=1/C14H9BrO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
3.InChIKey: NONNFIAFWRSPPY-UHFFFAOYAP