3-Bromo-4-methylbenzoic acid - CAS 7697-26-9

Catalog:	BB035769
Product Name:	3-Bromo-4-methylbenzoic acid
CAS:	7697-26-9
Synonyms:	3-bromo-4-methylbenzoic acid

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Computed Properties

IUPAC Name:	3-bromo-4-methylbenzoic acid
Description:	3-Bromo-4-methylbenzoic acid (CAS# 7697-26-9) is a useful research chemical.
Molecular Weight:	215.04
Molecular Formula:	C8H7BrO2
Canonical SMILES:	CC1=C(C=C(C=C1)C(=O)O)Br
InChI:	InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChI Key:	ZFJOMUKPDWNRFI-UHFFFAOYSA-N
Boiling Point:	329.8 °C at 760 mmHg
Purity:	98 %
Density:	1.599 g/cm³
Appearance:	White to light yellow crystal powder
MDL:	MFCD00002488
LogP:	2.45570

Publication Number	Title	Priority Date
CN-111592522-A	Arginine methylation transferase 5 small-molecule inhibitor and preparation method and application thereof	20200617
CN-113264945-A	Spiro derivative, preparation method and medical application thereof	20200217
WO-2021155316-A1	Compounds and uses thereof	20200129
WO-2021130731-A1	Substituted tricyclic compounds	20191227
WO-2021127452-A1	Compounds for the treatment of bacterial infections and potentiation of antibiotics	20191219

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GHS Hazard Statement:	H301 (84.78%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

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:	2.5