4-chloro-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 236804
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: n1c([nH]c2c1c(Cl)ccc2)N
• Canonical SMILES: Nc1nc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C7H6ClN3/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H,(H3,9,10,11)
• InChIKey: WDGDTHWKGHBYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 4-chloro-1H-1,3-benzodiazol-2-amine
• Synonyms: 4-chloro-1H-1,3-benzodiazol-2-amine; 4-Chloro-1H-benzo[d]imidazol-2-amine

Database IDs

• CAS Number: 701-14-4
• MDL Number: MFCD16652304
• PubChem SID: 164292714
• PubChem CID: 19017767

CALCULATED PROPERTIES

• Acid pKa: 12.334052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.43068638
• LogD (pH = 7.4): 1.4697598
• Log P: 1.7188728
• Molar Refractivity: 43.947 cm^3
• Polarizability: 17.664963 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%; 95+%