2-chloro-6-formylbenzonitrile

• ChemBase ID: 52927
• Molecular Formular: C8H4ClNO
• Molecular Mass: 165.57646
• Monoisotopic Mass: 164.99814143
• SMILES: c1ccc(c(c1Cl)C#N)C=O
• Canonical SMILES: O=Cc1cccc(c1C#N)Cl
• InChI: InChI=1S/C8H4ClNO/c9-8-3-1-2-6(5-11)7(8)4-10/h1-3,5H
• InChIKey: YJNHLGKBKBWMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-formylbenzonitrile
• IUPAC Traditional name: 2-chloro-6-formylbenzonitrile
• Synonyms: 2-Chloro-6-formylbenzonitrile

Database IDs

• CAS Number: 77532-86-6
• MDL Number: MFCD10699534
• PubChem SID: 162057690
• PubChem CID: 20296651

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: 15.964213 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%