2-[4-(bromomethyl)phenyl]acetic acid

• ChemBase ID: 74352
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(Cc1ccc(cc1)CBr)O
• Canonical SMILES: BrCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C9H9BrO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: WCOCCXZFEJGHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(bromomethyl)phenyl]acetic acid
• Synonyms: 4-(Bromomethyl)phenylacetic acid; 4-(Bromomethyl)phenylacetic acid; 4-(Bromomethyl)phenylacetic acid 97%; 4-(溴甲基)苯乙酸

Database IDs

• CAS Number: 13737-36-5
• MDL Number: MFCD00010632
• Beilstein Number: 2360711
• PubChem SID: 24858792; 162039271
• PubChem CID: 4519056

CALCULATED PROPERTIES

• Acid pKa: 3.6429536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52982754
• LogD (pH = 7.4): -0.94383204
• Log P: 2.3837314
• Molar Refractivity: 50.216 cm^3
• Polarizability: 19.131891 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C; 179-183 °C; 179-183 °C(lit.); 179-183°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38-42
• Safety Statements: 20-26-36/37/39-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H315-H319-H334-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥96.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: BrCH2C6H4CH2CO2H

DETAILS

Sigma Aldrich - 310417

Packaging
1, 5 g in glass bottle
Application
Precursor for serine protease inhibitor.1 Used in the synthesis of a novel crown ether receptor.2