4-(bromomethyl)benzoic acid

• ChemBase ID: 10669
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1c(ccc(c1)C(=O)O)CBr
• Canonical SMILES: BrCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: CQQSQBRPAJSTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)benzoic acid
• IUPAC Traditional name: 4-(bromomethyl)benzoic acid
• Synonyms: α-Bromo-p-toluic acid; 4-(Bromomethyl)benzoic acid; alpha-Bromo-p-toluic acid; 4-(Bromomethyl)benzoic acid; P-(BROMOETHYL)BENZOIC ACID; 4-Carboxybenzyl bromide; 4-Carboxybenzyl bromide; α-溴对甲苯酸; 4-(溴甲基)苯甲酸

Database IDs

• CAS Number: 6232-88-8
• EC Number: 228-343-3
• MDL Number: MFCD00002567
• Beilstein Number: 1862870
• PubChem SID: 24850675; 24849820; 160973976
• PubChem CID: 22599

CALCULATED PROPERTIES

• Acid pKa: 4.0661263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9574584
• LogD (pH = 7.4): -0.7163565
• Log P: 2.4035661
• Molar Refractivity: 46.1646 cm^3
• Polarizability: 17.304667 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-227°C; 223-227°C; 224-229 °C; 224-229 °C(lit.); 224-229°C; 228 - 232°C
• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: Irritant; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95%; 97%
• Grade: purum
• Linear Formula: BrCH2C6H4CO2H

DETAILS

MP Biomedicals - 05213800

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 159549

Packaging
5, 10, 50 g in glass bottle