(2E)-3-(4-methylphenyl)prop-2-enoyl chloride

• ChemBase ID: 57154
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: C(=O)(/C=C/c1ccc(C)cc1)Cl
• Canonical SMILES: ClC(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C10H9ClO/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6+
• InChIKey: ARGVABDJPRRAQI-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methylphenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(4-methylphenyl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(4-Methylphenyl)acryloyl chloride

Database IDs

• CAS Number: 13565-07-6
• MDL Number: MFCD09752196
• PubChem SID: 162061917
• PubChem CID: 11148084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1828372
• LogD (pH = 7.4): 3.1828372
• Log P: 3.1828372
• Molar Refractivity: 51.9596 cm^3
• Polarizability: 19.3696 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