[(3-chloro-4-methoxyphenyl)amino]carbonitrile

• ChemBase ID: 248613
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: C(#N)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: N#CNc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C8H7ClN2O/c1-12-8-3-2-6(11-5-10)4-7(8)9/h2-4,11H,1H3
• InChIKey: CKJVUZBCKFOFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-methoxyphenyl)amino]carbonitrile
• IUPAC Traditional name: (3-chloro-4-methoxyphenyl)aminocarbonitrile
• Synonyms: [(3-chloro-4-methoxyphenyl)amino]carbonitrile

Database IDs

• MDL Number: MFCD16767915
• PubChem SID: 164304523
• PubChem CID: 54806448

CALCULATED PROPERTIES

• Acid pKa: 18.847946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8729138
• LogD (pH = 7.4): 1.8729138
• Log P: 1.8729138
• Molar Refractivity: 48.4787 cm^3
• Polarizability: 17.587639 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%