2-chloro-3-fluorobenzaldehyde

• ChemBase ID: 67678
• Molecular Formular: C7H4ClFO
• Molecular Mass: 158.5574632
• Monoisotopic Mass: 157.99347065
• SMILES: C(=O)c1c(c(ccc1)F)Cl
• Canonical SMILES: O=Cc1cccc(c1Cl)F
• InChI: InChI=1S/C7H4ClFO/c8-7-5(4-10)2-1-3-6(7)9/h1-4H
• InChIKey: PIZVRLVKXWEMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluorobenzaldehyde
• IUPAC Traditional name: 2-chloro-3-fluorobenzaldehyde
• Synonyms: 2-Chloro-3-fluorobenzaldehyde

Database IDs

• CAS Number: 96516-31-3
• MDL Number: MFCD07782053
• PubChem SID: 162033413
• PubChem CID: 14944905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4324949
• LogD (pH = 7.4): 2.4324949
• Log P: 2.4324949
• Molar Refractivity: 37.6632 cm^3
• Polarizability: 13.8883705 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%