2-bromo-1-phenylethan-1-ol

• ChemBase ID: 70777
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: C(CBr)(O)c1ccccc1
• Canonical SMILES: BrCC(c1ccccc1)O
• InChI: InChI=1S/C8H9BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2
• InChIKey: DAHHEUQBMDBSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-phenylethan-1-ol
• IUPAC Traditional name: 2-bromo-1-phenylethanol
• Synonyms: 2-bromo-1-phenylethanol; 2-Bromo-1-phenylethan-1-ol

Database IDs

• CAS Number: 199343-14-1
• MDL Number: MFCD00540454
• PubChem SID: 162036487
• PubChem CID: 102812

CALCULATED PROPERTIES

• Acid pKa: 13.672655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1156483
• LogD (pH = 7.4): 2.115648
• Log P: 2.1156483
• Molar Refractivity: 44.8709 cm^3
• Polarizability: 17.317135 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%