[2-(bromomethyl)phenyl]methanol

• ChemBase ID: 141355
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1ccc(c(c1)CO)CBr
• Canonical SMILES: BrCc1ccccc1CO
• InChI: InChI=1S/C8H9BrO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,10H,5-6H2
• InChIKey: JDBQNNKIOFSPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(bromomethyl)phenyl]methanol
• IUPAC Traditional name: [2-(bromomethyl)phenyl]methanol
• Synonyms: 2-Hydroxymethylbenzylbromide; 2-(Bromomethyl)benzenemethanol; 2-(Bromomethyl)benzyl alcohol; 2-(溴甲基)苯甲醇; 2-(溴甲基)苄醇

Database IDs

• CAS Number: 74785-02-7
• MDL Number: MFCD08457642
• PubChem SID: 24884937; 162235589
• PubChem CID: 10943522

CALCULATED PROPERTIES

• Acid pKa: 14.954431
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9786334
• LogD (pH = 7.4): 1.9786334
• Log P: 1.9786334
• Molar Refractivity: 45.7243 cm^3
• Polarizability: 17.314615 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-43-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Impurities: 1-3% (2-((2-Bromomethyl)benzyloxy)methyl)phenyl)methanol; 1-3% 1,2-Bis(bromomethyl)benzene
• Empirical Formula (Hill Notation): C8H9BrO

DETAILS

Sigma Aldrich - 667706

Packaging
1 g in glass bottle