tert-butyl 2-(chloromethyl)-1H-1,3-benzodiazole-1-carboxylate

• ChemBase ID: 51859
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: n1(C(=O)OC(C)(C)C)c(nc2c1cccc2)CCl
• Canonical SMILES: ClCc1nc2c(n1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14/h4-7H,8H2,1-3H3
• InChIKey: YNZUHDHIWWRGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(chloromethyl)-1H-1,3-benzodiazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(chloromethyl)-1,3-benzodiazole-1-carboxylate
• Synonyms: 1-(tert-butoxycarbonyl)-2-(chloromethyl)benzimidazole; 1-(tert-Butoxycarbonyl)-2-(chloromethyl)-benzimidazole; TERT-BUTYL 2-(CHLOROMETHYL)-1H-BENZIMIDAZOLE-1-CARBOXYLATE

Database IDs

• CAS Number: 163798-87-6
• MDL Number: MFCD10697638
• PubChem SID: 162056622
• PubChem CID: 15829159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9128215
• LogD (pH = 7.4): 2.9129705
• Log P: 2.9129725
• Molar Refractivity: 68.8619 cm^3
• Polarizability: 28.259108 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%