6-amino-2,3-dichlorobenzonitrile

• ChemBase ID: 73808
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: N#Cc1c(ccc(c1Cl)Cl)N
• Canonical SMILES: N#Cc1c(N)ccc(c1Cl)Cl
• InChI: InChI=1S/C7H4Cl2N2/c8-5-1-2-6(11)4(3-10)7(5)9/h1-2H,11H2
• InChIKey: RYMBKSPMCKFIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3-dichlorobenzonitrile
• IUPAC Traditional name: 6-amino-2,3-dichlorobenzonitrile
• Synonyms: 2-Cyano-3,4-dichloroaniline; 6-Amino-2,3-dichlorobenzonitrile

Database IDs

• CAS Number: 147249-41-0
• MDL Number: MFCD00728602
• PubChem SID: 162038727
• PubChem CID: 2735318

CALCULATED PROPERTIES

• Acid pKa: 19.397917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2084856
• LogD (pH = 7.4): 2.2085052
• Log P: 2.2085054
• Molar Refractivity: 46.0896 cm^3
• Polarizability: 17.137075 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144°C

Safety Information

• Storage Warning: Irritant