(2E)-3-(2-bromophenyl)prop-2-enoyl chloride

• ChemBase ID: 57170
• Molecular Formular: C9H6BrClO
• Molecular Mass: 245.50034
• Monoisotopic Mass: 243.92905449
• SMILES: c1(ccccc1/C=C/C(=O)Cl)Br
• Canonical SMILES: ClC(=O)/C=C/c1ccccc1Br
• InChI: InChI=1S/C9H6BrClO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H/b6-5+
• InChIKey: ZJYOGIMOIFDSAW-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-bromophenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(2-bromophenyl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(2-Bromophenyl)acryloyl chloride

Database IDs

• MDL Number: MFCD12198077
• PubChem SID: 162061933
• PubChem CID: 20059742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4381685
• LogD (pH = 7.4): 3.4381685
• Log P: 3.4381685
• Molar Refractivity: 54.5412 cm^3
• Polarizability: 20.461742 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false