(2E)-3-(5-methylfuran-2-yl)prop-2-enoyl chloride

• ChemBase ID: 57160
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: Cc1ccc(/C=C/C(=O)Cl)o1
• Canonical SMILES: Cc1ccc(o1)/C=C/C(=O)Cl
• InChI: InChI=1S/C8H7ClO2/c1-6-2-3-7(11-6)4-5-8(9)10/h2-5H,1H3/b5-4+
• InChIKey: WNVMEYJIQAAXGD-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-methylfuran-2-yl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(5-methylfuran-2-yl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(5-Methyl-2-furyl)acryloyl chloride

Database IDs

• MDL Number: MFCD12198075
• PubChem SID: 162061923
• PubChem CID: 13100386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9292239
• LogD (pH = 7.4): 1.9292239
• Log P: 1.9292239
• Molar Refractivity: 44.459 cm^3
• Polarizability: 16.290226 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false