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845616-12-8

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Basic Information
CAS No.: 845616-12-8
Name: 2-bromo-5-cyanobenzoic acid
Article Data: 4
Molecular Structure:
Molecular Structure of 845616-12-8 (2-bromo-5-cyanobenzoic acid)
Formula: C8H4BrNO2
Molecular Weight: 226.029
Synonyms: 2-Bromo-5-cyanobenzoicacid;
Density: 1.822 g/cm3
Boiling Point: 351.982 °C at 760 mmHg
Flash Point: 166.673 °C
PSA: 61.09000
LogP: 2.01898
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Specification

The CAS register number of Benzoicacid, 2-bromo-5-cyano- is 845616-12-8. The systematic name about this chemical is 2-bromo-5-cyano-benzoic acid. The molecular formula about this chemical is C8H4BrNO2 and the molecular weight is 226.029.

Physical properties about Benzoicacid, 2-bromo-5-cyano- are: (1)ACD/LogP: 2.46; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 61.09 Å2; (10)Index of Refraction: 1.651; (11)Molar Refractivity: 45.317 cm3; (12)Molar Volume: 124.08 cm3; (13)Polarizability: 17.965x10-24cm3; (14)Surface Tension: 74.508 dyne/cm; (15)Density: 1.822 g/cm3; (16)Flash Point: 166.673 °C; (17)Enthalpy of Vaporization: 62.973 kJ/mol; (18)Boiling Point: 351.982 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1C#N)C(=O)O)Br
(2)InChI: InChI=1/C8H4BrNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
(3)InChIKey: LFMSICZVBGWOIA-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H4BrNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
(5)Std. InChIKey: LFMSICZVBGWOIA-UHFFFAOYSA-N