2-Bromo-5-methylbenzoic acid

HCID 228080

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Substructure search Find similar structures

Basic information

CAS: 6967-82-4
Standard SMILES: Cc1ccc(Br)c(C(=O)O)c1
InChIKey: ZXMISUUIYPFORW-UHFFFAOYSA-N
Molecular formula: C8H7BrO2
Average molar mass: 215.04 g/mol
Monoisotopic mass: 213.96294156

Names & identifiers

Preferred name: 2-Bromo-5-methylbenzoic acid
IUPAC: 2-bromo-5-methylbenzoic acid
English name: 2-BROMO-5-METHYLBENZOIC ACID
Molecular formula: C8H7BrO2
Molecular weight: 215.04

Names & synonyms

2-Bromo-5-methylbenzoic acidDTXSID90281184RefChem:85780DTXCID90232338629-977-7ZXMISUUIYPFORW-UHFFFAOYSA-N6967-82-4MFCD00079722Benzoic acid, 2-bromo-5-methyl-2-Bromo-5-Methyl-Benzoic Acid6-Bromo-m-toluic acid2-Bromo-5-methyl benzoic acid

Show more names

NSC20686Fluralaner-031Fluralaner Impurity 522-Bromo-5-methylbenzoicaciBenzoic acid,2-bromo-5-methyl-2-Bromo-5-methylbenzoicacid,98%2-Bromo-5-methylbenzoic Acid >2-Phenyl-5-Methylcarboxylic acid

CL8030NSC-20686AKOS000298677AC-3916SY017020B4145A1-002352-bromanyl-5-methyl-benzoic acid

Database identifiers

CAS: 6967-82-4
PubChem CID: 228080
DTXSID: DTXSID90281184
UNII: EET5W8LVW6
EC Number: 629-977-7
Nikkaji: J2.615.410C

Properties

Computed structural properties

XLogP: 3.3
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: 136 · 136-140 °C
Boiling point: 311.6 · 311.6±30.0 °C(Predicted)
Density: 1.599 · 1.599±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 2.92 · 2.92±0.10(Predicted)
form: Solid
color: White to Off-White
InChI: InChI=1S/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: ZXMISUUIYPFORW-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C)=CC=C1Br
CAS DataBase Reference: 6967 · 6967-82-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H335
Precautionary statements: 264 · P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-37
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (83%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (83%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 29163990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H315-H319-H302-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280a-P304+P340-P305+P351+P338-P405-P501a