5,6-dichloro-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 286816
• Molecular Formular: C7H5Cl2N3
• Molecular Mass: 202.0407
• Monoisotopic Mass: 200.98605254
• SMILES: Nc1nc2cc(Cl)c(Cl)cc2[nH]1
• Canonical SMILES: Nc1[nH]c2c(n1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C7H5Cl2N3/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H3,10,11,12)
• InChIKey: HAADRTMPUSJNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5,6-dichloro-1H-1,3-benzodiazol-2-amine
• Synonyms: 5,6-Dichloro-1H-benzo[d]imidazol-2-amine; 5,6-Dichloro-1H-benzimidazol-2-amine; 2-Amino-5,6-dichlorobenzimidazole; 2-氨基-5,6-二氯苯并咪唑

Database IDs

• CAS Number: 18672-03-2
• MDL Number: MFCD08234602
• PubChem SID: 180672347
• PubChem CID: 466016

CALCULATED PROPERTIES

• Acid pKa: 12.242919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.92805296
• LogD (pH = 7.4): 1.6993152
• Log P: 2.3229175
• Molar Refractivity: 48.7518 cm^3
• Polarizability: 19.567467 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-246°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%