4-(4-amino-2-chlorophenoxy)benzonitrile hydrochloride

• ChemBase ID: 261836
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: N#Cc1ccc(Oc2c(cc(N)cc2)Cl)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1Cl)N.Cl
• InChI: InChI=1S/C13H9ClN2O.ClH/c14-12-7-10(16)3-6-13(12)17-11-4-1-9(8-15)2-5-11;/h1-7H,16H2;1H
• InChIKey: GKWFYXUPWLLNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-2-chlorophenoxy)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(4-amino-2-chlorophenoxy)benzonitrile hydrochloride
• Synonyms: 4-(4-amino-2-chlorophenoxy)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD12913004
• PubChem SID: 164317746
• PubChem CID: 45791913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.100531
• LogD (pH = 7.4): 3.1046946
• Log P: 3.104748
• Molar Refractivity: 67.5256 cm^3
• Polarizability: 25.51016 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%