1-bromo-4-[(1E)-3-chloroprop-1-en-1-yl]benzene

• ChemBase ID: 65437
• Molecular Formular: C9H8BrCl
• Molecular Mass: 231.51682
• Monoisotopic Mass: 229.94978994
• SMILES: C(=C\CCl)/c1ccc(Br)cc1
• Canonical SMILES: ClC/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrCl/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H,7H2/b2-1+
• InChIKey: MWYBPNFKLPDFBX-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(1E)-3-chloroprop-1-en-1-yl]benzene
• IUPAC Traditional name: 1-bromo-4-[(1E)-3-chloroprop-1-en-1-yl]benzene
• Synonyms: (E)-(3-Chloroprop-1-enyl)-4-bromobenzene

Database IDs

• CAS Number: 104293-07-4
• MDL Number: MFCD01861828
• PubChem SID: 162031176
• PubChem CID: 13683458

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9391563
• LogD (pH = 7.4): 3.9391563
• Log P: 3.9391563
• Molar Refractivity: 53.8663 cm^3
• Polarizability: 20.266254 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%