2-fluoro-3-methylbenzaldehyde

• ChemBase ID: 100922
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: Fc1c(cccc1C)C=O
• Canonical SMILES: O=Cc1cccc(c1F)C
• InChI: InChI=1S/C8H7FO/c1-6-3-2-4-7(5-10)8(6)9/h2-5H,1H3
• InChIKey: CERGYJCALDGESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methylbenzaldehyde
• IUPAC Traditional name: 2-fluoro-3-methylbenzaldehyde
• Synonyms: 2-Fluoro-3-methylbenzaldehyde

Database IDs

• CAS Number: 886762-64-7
• MDL Number: MFCD06797948
• PubChem SID: 162086994
• PubChem CID: 2783142

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3418715
• LogD (pH = 7.4): 2.3418715
• Log P: 2.3418715
• Molar Refractivity: 37.8996 cm^3
• Polarizability: 13.662042 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-79°C/10mm
• Flash Point: 79°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%