3-(furan-2-yl)benzaldehyde

• ChemBase ID: 91617
• Molecular Formular: C11H8O2
• Molecular Mass: 172.18002
• Monoisotopic Mass: 172.0524295
• SMILES: O=Cc1cccc(c1)c1ccco1
• Canonical SMILES: O=Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C11H8O2/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-8H
• InChIKey: BTAANNDAXIYWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(furan-2-yl)benzaldehyde
• Synonyms: 3-(2-furyl)benzaldehyde; 2-(3-Formylphenyl)furan; 3-(Fur-2-yl)benzaldehyde

Database IDs

• CAS Number: 85553-52-2
• MDL Number: MFCD03990461
• PubChem SID: 162078316
• PubChem CID: 201640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3932202
• LogD (pH = 7.4): 2.3932202
• Log P: 2.3932202
• Molar Refractivity: 50.1691 cm^3
• Polarizability: 20.061483 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%