(2-bromophenyl)methanol

• ChemBase ID: 70324
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: C(c1c(cccc1)Br)O
• Canonical SMILES: OCc1ccccc1Br
• InChI: InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
• InChIKey: IOWGHQGLUMEZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)methanol
• IUPAC Traditional name: benzenemethanol, 2-bromo-
• Synonyms: 2-Bromobenzyl alcohol; o-BROMOBENZYL ALCOHOL; 2-Bromobenzyl alcohol; (2-Bromophenyl)methanol; 2-Bromobenzyl alcohol 98%; (2-bromophenyl)methanol; 2-溴苄醇

Database IDs

• CAS Number: 18982-54-2
• EC Number: 242-719-4
• MDL Number: MFCD00004600
• Beilstein Number: 2243418
• PubChem SID: 162036047; 24851105
• PubChem CID: 72850

CALCULATED PROPERTIES

• Acid pKa: 14.801408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9746487
• LogD (pH = 7.4): 1.9746487
• Log P: 1.9746487
• Molar Refractivity: 40.4967 cm^3
• Polarizability: 15.596013 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C; 78-80 °C(lit.); 78-82°C
• Hydrophobicity(logP): 1.967

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• Risk Statements: 52/53
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Linear Formula: BrC6H4CH2OH

DETAILS

MP Biomedicals - 05209257

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 184276

Packaging
10, 50 g in glass bottle