3-(1H-1,3-benzodiazol-2-yl)-4-chloroaniline

• ChemBase ID: 14564
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1(c2c(ccc(c2)N)Cl)[nH]c2c(n1)cccc2
• Canonical SMILES: Nc1ccc(c(c1)c1nc2c([nH]1)cccc2)Cl
• InChI: InChI=1S/C13H10ClN3/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2,(H,16,17)
• InChIKey: BGPSLCKBFGPVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-4-chloroaniline
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-4-chloroaniline
• Synonyms: 3-(1H-benzo[d]imidazol-2-yl)-4-chloroaniline; 3-(1H-Benzoimidazol-2-yl)-4-chloro-phenylamine

Database IDs

• CAS Number: 313402-16-3
• MDL Number: MFCD01417044
• PubChem SID: 160977871
• PubChem CID: 278831

CALCULATED PROPERTIES

• Acid pKa: 11.214397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9619198
• LogD (pH = 7.4): 3.057953
• Log P: 3.059393
• Molar Refractivity: 79.5753 cm^3
• Polarizability: 27.946037 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false