Name: 4-Bromo-5-fluoro-2-nitrobenzoic acid
SKU: 1020717-99-0

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Basic Information

Molecular Structure:
CAS No.:	1020717-99-0
Name:	4-Bromo-5-fluoro-2-nitrobenzoic acid
Article Data:	8

Formula:	C₇H₃BrFNO₄
Molecular Weight:	264.008
Synonyms:	2-Nitro-4-Bromo-5-fluorobenzoic acid;Benzoic acid, 4-bromo-5-fluoro-2-nitro-;
Density:	1.967 g/cm³
Boiling Point:	367.576 °C at 760 mmHg
Flash Point:	176.104 °C
PSA:	83.12000
LogP:	2.71780

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Specification

The systematic name of 4-Bromo-5-fluoro-2-nitrobenzoic acid is 4-bromo-5-fluoro-2-nitro-benzoic acid. With the CAS registry number 1020717-99-0, it is also named as 2-Nitro-4-Bromo-5-fluorobenzoic acid. In addition, its molecular formula is C₇H₃BrFNO₄ and its molecular weight is 264.0054.

The other characteristics of 4-Bromo-5-fluoro-2-nitrobenzoic acid can be summarized as: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 83.12 Å²; (11)Index of Refraction: 1.624; (12)Molar Refractivity: 47.412 cm³; (13)Molar Volume: 134.199 cm³; (14)Polarizability: 18.796×10^-24cm³; (15)Surface Tension: 66.001 dyne/cm; (16)Density: 1.967 g/cm³; (17)Flash Point: 176.104 °C; (18)Enthalpy of Vaporization: 64.793 kJ/mol; (19)Boiling Point: 367.576 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1c(c(cc(c1F)Br)[N+](=O)[O-])C(=O)O
(2)InChI: InChI=1/C7H3BrFNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)
(3)InChIKey: JZVCMOJSPCGLTC-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H3BrFNO4/c8-4-2-6(10(13)14)3(7(11)12)1-5(4)9/h1-2H,(H,11,12)
(5)Std. InChIKey: JZVCMOJSPCGLTC-UHFFFAOYSA-N