CAS 7115-89-1 2-(Bromomethyl)benzoic acid (HCID 346003)

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Basic information

CAS: 7115-89-1
Standard SMILES: O=C(O)c1ccccc1CBr
InChIKey: QSLMPDKYTNEMFQ-UHFFFAOYSA-N
Molecular formula: C8H7BrO2
Average molar mass: 215.04 g/mol
Monoisotopic mass: 213.96294

Names & identifiers

Preferred name: 2-(Bromomethyl)benzoic acid
IUPAC: 2-(bromomethyl)benzoic acid
English name: 2-(Bromomethyl)benzoic acid
Molecular formula: C8H7BrO2
Molecular weight: 215.04

Names & synonyms

2-(bromomethyl)benzoic acidDTXSID30991457RefChem:460042DTXCID301418540630-158-17115-89-12-Bromomethyl-1-benzoic acid2-Bromomethylbenzoic acid786593-22-42-Bromomethyl-benzoic acidMFCD00090420a-bromo-o-toluic acid

Show more names

RARECHEM AL BO 0035ART-CHEM-BB B0195662-(Bromomethyl)benzoImatinib Impurity 672-(Bromomethyl)benzoic 2-(Bromomethyl)benzoic acidBenzoic acid, 2-(bromomethyl)-

o-bromomethylbenzoic acidNSC4039952-(bromomethyl)benzoicacidSCHEMBL445508DTXSID30991Alogliptin Related Compound 47SCHEMBL305651032-(Bromomethyl)benzoic acid, 97%

Database identifiers

CAS: 7115-89-1
PubChem CID: 346003
DTXSID: DTXSID30991457
EC Number: 630-158-1
Nikkaji: J671.725J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 148 · 148-151°C
Boiling point: 317.1 · 317.1±17.0 °C(Predicted)
Density: 1.635 · 1.635±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: 3.66 · 3.66±0.36(Predicted)
color: White
Water Solubility: Insoluble in water.
InChI: InChI=1S/C8H7BrO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: QSLMPDKYTNEMFQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1CBr
CAS DataBase Reference: 7115 · 7115-89-1
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 280 · P280-P305+P351+P338-P309-P310a

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

ridadr: UN3261
hs_code: 29163990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
Precautionary statements: P280-P305+P351+P338-P309-P310a

Chemistry & industry

Applications

Uses2-(Bromomethyl)benzoic acid contains bi functional groups such as benzylic bromide and carboxylic acid are involved in nucleophilic reactions and esterification reactions respectively.