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

• ChemBase ID: 271793
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1(nc2c([nH]1)cccc2)c1c(ccc(c1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)c1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C13H10ClN3/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2,(H,16,17)
• InChIKey: GLQIZLCZHSQBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloroaniline
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloroaniline
• Synonyms: 2-(1H-1,3-benzodiazol-2-yl)-4-chloroaniline

Database IDs

• MDL Number: MFCD00829970
• PubChem SID: 164327703
• PubChem CID: 318088

CALCULATED PROPERTIES

• Acid pKa: 11.398516
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9365249
• LogD (pH = 7.4): 3.0575492
• Log P: 3.059393
• Molar Refractivity: 79.5753 cm^3
• Polarizability: 27.929379 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%