4-Bromo-2-chloro-5-fluorobenzoic Acid - CAS 177480-81-8

Catalog:	BB013298
Product Name:	4-Bromo-2-chloro-5-fluorobenzoic Acid
CAS:	177480-81-8
Synonyms:	4-bromo-2-chloro-5-fluorobenzoic acid; 4-bromo-2-chloro-5-fluorobenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	4-bromo-2-chloro-5-fluorobenzoic acid
Description:	4-Bromo-2-chloro-5-fluorobenzoic Acid (CAS# 177480-81-8) is a useful research chemical.
Molecular Weight:	253.45
Molecular Formula:	C7H3BrClFO2
Canonical SMILES:	C1=C(C(=CC(=C1F)Br)Cl)C(=O)O
InChI:	InChI=1S/C7H3BrClFO2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
InChI Key:	TZFKKLGCVKORLS-UHFFFAOYSA-N
Boiling Point:	314.5 °C at 760 mmHg
Density:	1.887 g/cm³
MDL:	MFCD00236589
LogP:	2.93980

Publication Number	Title	Priority Date
CN-111212830-A	N- (substituted sulfonyl) benzamide derivative and preparation method and medical application thereof	20170929
WO-2019062848-A1	SUBSTITUTED N- (SUBSTITUTED SULFONYL) DERIVATIVE, PREPARATION METHOD AND PHARMACEUTICAL USE THEREOF	20170929
WO-2017004609-A1	Thiadiazole modulators of s1p and methods of making and using	20150702
EP-3080122-A1	Biaryl compounds useful for the treatment of human diseases in oncology, neurology and immunology	20131211
EP-3080122-B1	Biaryl compounds useful for the treatment of human diseases in oncology, neurology and immunology	20131211

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	251.89890
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	251.89890
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9