2-Bromo-4-methylbenzoic acid - CAS 7697-27-0

Catalog:	BB035770
Product Name:	2-Bromo-4-methylbenzoic acid
CAS:	7697-27-0
Synonyms:	2-bromo-4-methylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-bromo-4-methylbenzoic acid
Description:	2-Bromo-4-methyl-benzoic Acid can be used to synthesize difluoropyrrolidines (an orexin receptor modulator) and isoquinolinones and azepinones.
Molecular Weight:	215.04
Molecular Formula:	C8H7BrO2
Canonical SMILES:	CC1=CC(=C(C=C1)C(=O)O)Br
InChI:	InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChI Key:	ZZYYOHPHSYCHQG-UHFFFAOYSA-N
Boiling Point:	320.5 °C at 760 mmHg
Purity:	98 %
Density:	1.599 g/cm³
MDL:	MFCD00045797
LogP:	2.45570

Publication Number	Title	Priority Date
CN-113200908-A	Tertiary amine-containing anthranilamide compound and preparation and application thereof	20210409
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	213.96294
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	213.96294
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5