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

• ChemBase ID: 57165
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: COc1c(/C=C/C(=O)Cl)cccc1
• Canonical SMILES: COc1ccccc1/C=C/C(=O)Cl
• InChI: InChI=1S/C10H9ClO2/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3/b7-6+
• InChIKey: FVKDKLWEAIAPHW-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-methoxyphenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(2-methoxyphenyl)prop-2-enoyl chloride
• Synonyms: (E)-3-(2-methoxyphenyl)acryloyl chloride; (2E)-3-(2-Methoxyphenyl)acryloyl chloride

Database IDs

• CAS Number: 15851-91-9
• MDL Number: MFCD00039312
• PubChem SID: 162061928
• PubChem CID: 7061841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5117447
• LogD (pH = 7.4): 2.5117447
• Log P: 2.5117447
• Molar Refractivity: 53.3816 cm^3
• Polarizability: 20.135355 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false