7-chloro-1H-1,3-benzodiazole

• ChemBase ID: 281666
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c12[nH]cnc1cccc2Cl
• Canonical SMILES: Clc1cccc2c1[nH]cn2
• InChI: InChI=1S/C7H5ClN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: RPYPMOKNVPZWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-1,3-benzodiazole; 4-chloro-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-chloro-3H-1,3-benzodiazole; 4-chloro-1H-1,3-benzodiazole
• Synonyms: 7-chloro-1H-1,3-benzodiazole; 4-chlorobenzimidazole

Database IDs

• CAS Number: 16931-35-4
• MDL Number: MFCD11694327
• PubChem SID: 180667197
• PubChem CID: 12693244

CALCULATED PROPERTIES

• Acid pKa: 12.020435
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7619665
• LogD (pH = 7.4): 1.8620517
• Log P: 1.8635486
• Molar Refractivity: 39.7733 cm^3
• Polarizability: 16.533794 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.356

Product Information

• Purity: 95%; 97%