2-(bromomethyl)benzoic acid

• ChemBase ID: 78023
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: OC(=O)c1ccccc1CBr
• Canonical SMILES: BrCc1ccccc1C(=O)O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)benzoic acid
• IUPAC Traditional name: 2-(bromomethyl)benzoic acid
• Synonyms: 2-(Bromomethyl)benzoic acid; alpha-Bromo-o-toluic acid; 2-Carboxybenzyl bromide; 2-(Bromomethyl)benzoic acid; 2-(溴甲基)苯甲酸

Database IDs

• CAS Number: 7115-89-1
• MDL Number: MFCD00090420
• PubChem SID: 162042858
• PubChem CID: 346003

CALCULATED PROPERTIES

• Acid pKa: 3.8330252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7332606
• LogD (pH = 7.4): -0.8433381
• Log P: 2.4035661
• Molar Refractivity: 46.1646 cm^3
• Polarizability: 17.304972 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-150(dec.)°C; ca 145°C dec.

Safety Information

• Storage Warning: Corrosive/Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%