4-(furan-2-yl)benzoyl chloride

• ChemBase ID: 88035
• Molecular Formular: C11H7ClO2
• Molecular Mass: 206.62508
• Monoisotopic Mass: 206.01345714
• SMILES: o1c(ccc1)c1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C11H7ClO2/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H
• InChIKey: SOVAUONZJRXJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)benzoyl chloride
• IUPAC Traditional name: 4-(furan-2-yl)benzoyl chloride
• Synonyms: 4-(2-Furyl)benzoyl chloride 95%

Database IDs

• CAS Number: 713147-42-3
• MDL Number: MFCD08060506
• PubChem SID: 162075075
• PubChem CID: 7537504

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8716304
• LogD (pH = 7.4): 2.8716304
• Log P: 2.8716304
• Molar Refractivity: 54.6998 cm^3
• Polarizability: 21.882772 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C