4-Bromo-3-methylbenzoic acid

HCID 82131

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Basic information

CAS: 7697-28-1
Standard SMILES: Cc1cc(C(=O)O)ccc1Br
InChIKey: KWVXDZLVCISXIB-UHFFFAOYSA-N
Molecular formula: C8H7BrO2
Average molar mass: 215.04 g/mol
Monoisotopic mass: 213.96294156

Names & identifiers

Preferred name: 4-Bromo-3-methylbenzoic acid
IUPAC: 4-bromo-3-methylbenzoic acid
English name: 4-Bromo-3-methylbenzoic acid
Molecular formula: C8H7BrO2
Molecular weight: 215.04

Names & synonyms

4-Bromo-3-methylbenzoic acid7697-28-1EINECS 231-713-7DTXSID20227752RefChem:98131DTXCID70150243231-713-74-Bromo-m-toluic Acid4-Bromo-3-methyl-benzoic acidBENZOIC ACID, 4-BROMO-3-METHYL-3-METHYL-4-BROMOBENZOIC ACIDMFCD00039526

Show more names

Fluralaner-0174-Bromo-3-methylRARECHEM AL BO 12934-Bromo-3-methylbenzFluralaner Impurity 374-Bromo-3-methylbenzoicaci

4-Bromo-3-methyl benzoic acidB77W8W6R4Q4bromo-3-methylbenzoic acidUNII-B77W8W6R4Q4-bromo-5-methylbenzoic acidSCHEMBL141936STR06302SBB063174

Database identifiers

CAS: 7697-28-1
PubChem CID: 82131
DTXSID: DTXSID20227752
UNII: B77W8W6R4Q
EC Number: 231-713-7
Nikkaji: J266.743F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 212 · 212-216 °C(lit.)
Boiling point: 311.4 · 311.4±30.0 °C(Predicted)
Density: 1.599 · 1.599±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.04 · 4.04±0.10(Predicted)
form: Powder
color: Yellow to orange to tan
BRN: 2356649 · 2356649
InChI: InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: KWVXDZLVCISXIB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Br)C(C)=C1
CAS DataBase Reference: 7697 · 7697-28-1(CAS DataBase Reference)
FDA UNII: 77 W8W6R4Q · B77W8W6R4Q
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 77 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

Uses4-Bromo-3-methylbenzoic acid serves as a precursor for synthesizing derivatives of 1-isopropyl-3-acyl-5-methyl-benzimidazol-one, which exhibit antifungal activity against B. cinerea [4]. The compound undergoes esterification when refluxed with methanol and concentrated sulfuric acid [5].