CAS 68837-59-2 4-Bromo-2-methylbenzoic acid (HCID 99570)

Names & identifiers

Preferred name: 4-Bromo-2-methylbenzoic acid
IUPAC: 4-bromo-2-methylbenzoic acid
English name: 4-Bromo-2-methylbenzoic acid
Molecular formula: C8H7BrO2
Molecular weight: 215.04

Names & synonyms

4-Bromo-2-methylbenzoic acid68837-59-2Benzoic acid, 4-bromo-2-methyl-EINECS 272-437-7DTXSID40218940NSC 243710RefChem:98093DTXCID90141431272-437-7RVCJOGNLYVNRDN-UHFFFAOYSA-N2-methyl-4-bromobenzoic acid4-Bromo-o-toluic Acid

Show more names

4-Bromo-2-methyLFluralaner-038RARECHEM AL BO 04554-Bromo-2-methylbenzFluralaner Impurity 584-Bromo-2-methylbenzoic5-Bromo-2-carboxytoluene4-Bromo-2-methylbenzoicaci4-Brom-2-methylbenzoic acid

4-BROMO-2-METHYL-BENZOIC ACIDMFCD00040905W689VK4N9Ymethyl 4-bromobenzoic acidCK2239NSC-243710AC-3341A1-00378

Database identifiers

CAS: 68837-59-2
PubChem CID: 99570
DTXSID: DTXSID40218940
UNII: W689VK4N9Y
EC Number: 272-437-7
Nikkaji: J267.414I

Properties

Computed structural properties

XLogP: 2.5
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: 180 · 180-184 °C
Boiling point: 310.1 · 310.1±30.0 °C(Predicted)
Density: 1.599 · 1.599±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.63 · 3.63±0.25(Predicted)
form: powder to crystal
color: White to Almost white
Water Solubility: Insoluble in water.
BRN: 2249816 · 2249816
InChI: InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: RVCJOGNLYVNRDN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Br)C=C1C
CAS DataBase Reference: 68837 · 68837-59-2(CAS DataBase Reference)
FDA UNII: 689 VK4N9Y · W689VK4N9Y
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37/39-36
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
Hazard Note: Harmful
HazardClass: IRRITANT
PackingGroup: Ⅲ
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (85.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 48 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. 3 (85.4%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36/37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
packing_group: Ⅲ
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Applications · 1 item

UsesA building block which is used in preparation of anthranilic acids possessing antibacterial activity. 4-bromo-2-methylbenzoic acid could be used to synthesis 4-chloro-3'-(2-cyclopentyl-1-oxoisoindolin-5-yl)biphenyl-3-carboxylic acid through Suzuki couplings[1].