(2E)-3-(4-bromophenyl)prop-2-en-1-ol

• ChemBase ID: 42282
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: C(=C\CO)/c1ccc(Br)cc1
• Canonical SMILES: OC/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6,11H,7H2/b2-1+
• InChIKey: DLEIRQMIYDUVBY-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromophenyl)prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-(4-bromophenyl)prop-2-en-1-ol
• Synonyms: 3-(4-Bromophenyl)-2-propen-1-ol

Database IDs

• CAS Number: 105515-33-1
• MDL Number: MFCD08056664
• PubChem SID: 162047045
• PubChem CID: 11183465

CALCULATED PROPERTIES

• Acid pKa: 15.622951
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5845644
• LogD (pH = 7.4): 2.5845644
• Log P: 2.5845644
• Molar Refractivity: 50.8153 cm^3
• Polarizability: 19.04557 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%