7-chloro-1H-1,2,3-benzotriazole

• ChemBase ID: 308954
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n1nc2c([nH]1)c(Cl)ccc2
• Canonical SMILES: Clc1cccc2c1[nH]nn2
• InChI: InChI=1S/C6H4ClN3/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,8,9,10)
• InChIKey: NGKNMHFWZMHABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 4-chloro-3H-1,2,3-benzotriazole
• Synonyms: 7-chloro-1H-1,2,3-benzotriazole

Database IDs

• CAS Number: 67130-04-5
• MDL Number: MFCD20502727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9017849
• LogD (pH = 7.4): 1.6906327
• Log P: 1.9053268
• Molar Refractivity: 38.8629 cm^3
• Polarizability: 15.656945 Å^3
• Polar Surface Area: 41.57 Å^2