(2E)-3-(naphthalen-1-yl)prop-2-enoyl chloride

• ChemBase ID: 57166
• Molecular Formular: C13H9ClO
• Molecular Mass: 216.66296
• Monoisotopic Mass: 216.03419259
• SMILES: c1c2cccc(/C=C/C(=O)Cl)c2ccc1
• Canonical SMILES: ClC(=O)/C=C/c1cccc2c1cccc2
• InChI: InChI=1S/C13H9ClO/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H/b9-8+
• InChIKey: OPIGLBSXOOGSLX-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(naphthalen-1-yl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(naphthalen-1-yl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(1-Naphthyl)acryloyl chloride

Database IDs

• MDL Number: MFCD07644503
• PubChem SID: 162061929
• PubChem CID: 14295626

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6588926
• LogD (pH = 7.4): 3.6588926
• Log P: 3.6588926
• Molar Refractivity: 63.3686 cm^3
• Polarizability: 25.147066 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