5-amino-2-chlorobenzonitrile

• ChemBase ID: 69273
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: C(#N)c1c(ccc(c1)N)Cl
• Canonical SMILES: N#Cc1cc(N)ccc1Cl
• InChI: InChI=1S/C7H5ClN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2
• InChIKey: VVDIMAMYKUTSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chlorobenzonitrile
• IUPAC Traditional name: 5-amino-2-chlorobenzonitrile
• Synonyms: 5-Amino-2-chlorobenzonitrile; 3-Cyano-4-chloroaniline

Database IDs

• CAS Number: 35747-58-1
• MDL Number: MFCD00800459
• PubChem SID: 162035000
• PubChem CID: 10997234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6042883
• LogD (pH = 7.4): 1.6044586
• Log P: 1.6044607
• Molar Refractivity: 41.2848 cm^3
• Polarizability: 15.180909 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.679

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%