2-chloro-3-formylbenzonitrile

• ChemBase ID: 70862
• Molecular Formular: C8H4ClNO
• Molecular Mass: 165.57646
• Monoisotopic Mass: 164.99814143
• SMILES: C(=O)c1c(c(ccc1)C#N)Cl
• Canonical SMILES: O=Cc1cccc(c1Cl)C#N
• InChI: InChI=1S/C8H4ClNO/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,5H
• InChIKey: MVYGQIWGZGMFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-formylbenzonitrile
• IUPAC Traditional name: 2-chloro-3-formylbenzonitrile
• Synonyms: 2-Chloro-3-cyanobenzaldehyde; 2-chloro-3-formylbenzonitrile

Database IDs

• CAS Number: 165187-24-6
• MDL Number: MFCD08460147
• PubChem SID: 162036570
• PubChem CID: 11961703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.145889
• LogD (pH = 7.4): 2.145889
• Log P: 2.145889
• Molar Refractivity: 43.1684 cm^3
• Polarizability: 15.974637 Å^3
• Polar Surface Area: 40.86 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%