(3-bromophenyl)methanol

• ChemBase ID: 8816
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1cc(cc(c1)CO)Br
• Canonical SMILES: OCc1cccc(c1)Br
• InChI: InChI=1S/C7H7BrO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
• InChIKey: FSWNRRSWFBXQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)methanol
• IUPAC Traditional name: (3-bromophenyl)methanol
• Synonyms: 3-Bromobenzyl alcohol; 3-Bromobenzyl alcohol 98%; 3-Bromobenzyl alcohol; m-BROMOBENZYL ALCOHOL; (3-bromophenyl)methanol; 3-溴苄醇

Database IDs

• CAS Number: 15852-73-0
• EC Number: 239-975-4
• MDL Number: MFCD00004629
• Beilstein Number: 2242512
• PubChem SID: 160972123; 24851291
• PubChem CID: 85141

CALCULATED PROPERTIES

• Acid pKa: 14.928102
• 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: 15.595142 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C
• Boiling Point: 154-156°C/8mm; 165 °C/16 mmHg(lit.); 165°C/16mm; 165°C/16mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.56; 1.56 g/mL at 25 °C(lit.); 1.560
• Refractive Index: 1.584; 1.5840; n20/D 1.584(lit.)
• Hydrophobicity(logP): 1.967

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

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

DETAILS

MP Biomedicals - 05204495

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 187895

Packaging
1, 5 g in glass bottle