CAS:112704-79-7 / 4-bromo-2-fluorobenzoic acid--Hangzhou Chempro Technology Co., Ltd.

CAS Number: 112704-79-7
4-bromo-2-fluorobenzoic acid

Structure
Name: 4-bromo-2-fluorobenzoic acid
Synonyms:

General Information

Product Number: 112704797

CAS Registry Number: 112704-79-7

Name:

Benzoic acid, 4-bromo-2-fluoro-

2-Fluoro-4-bromobenzoic acid; 4-Bromo-2-fluorobenzoic acid; NSC 190364

Chemical Formula: C7H4BrFO2

Exact Mass: 217.94

Molecular Weight: 219.01

m/z: 217.94 (100.0%), 219.94 (97.9%), 218.94 (7.7%), 220.94 (7.5%)

Elemental Analysis: C, 38.39; H, 1.84; Br, 36.48; F, 8.67; O, 14.61

InChI: InChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

InChIKey: ZQQSRVPOAHYHEL-UHFFFAOYSA-N

Canonical SMILES : C1=CC(=C(C=C1Br)F)C(=O)O

Thermal Properties	Value	Condition	Note
Melting Point	211 °C		(5)CAS
Melting Point	209-210 °C		(2)CAS
Melting Point	204-208 °C (polymorph)	Solv: acetone (67-64-1); hexane (110-54-3)	(3)CAS

Specification

98%

References

(1) AIST: Integrated Spectral Database System of Organic Compounds. (Data were obtained from the National Institute of Advanced Industrial Science and Technology (Japan))
(2) Heiss, Christophe; European Journal of Organic Chemistry 2005, (24), P5242-5247 CAPLUS
(3) Manuel, L. R.; Liquid Crystals 2005, V32(2), P163-172 CAPLUS
(4) Qiao, Y.; Journal of Chemical & Engineering Data 2008, V53(1), P280-282 CAPLUS
(5) Salem, Ola I. A.; Journal of Medicinal Chemistry 2006, V49(2), P748-759 CAPLUS

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