3-amino-4-chloro-5-nitrobenzonitrile

• ChemBase ID: 237748
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C#N)N)Cl
• Canonical SMILES: N#Cc1cc(N)c(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H4ClN3O2/c8-7-5(10)1-4(3-9)2-6(7)11(12)13/h1-2H,10H2
• InChIKey: MWRBMMCSBARGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-5-nitrobenzonitrile
• IUPAC Traditional name: 3-amino-4-chloro-5-nitrobenzonitrile
• Synonyms: 3-amino-4-chloro-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD22421765
• PubChem SID: 164293658
• PubChem CID: 71755999

CALCULATED PROPERTIES

• Acid pKa: 17.565351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5444444
• LogD (pH = 7.4): 1.5444449
• Log P: 1.5444449
• Molar Refractivity: 48.6095 cm^3
• Polarizability: 17.214018 Å^3
• Polar Surface Area: 95.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%