tert-butyl 4-(chloromethyl)-1H-imidazole-1-carboxylate

• ChemBase ID: 63236
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: n1(cc(nc1)CCl)C(=O)OC(C)(C)C
• Canonical SMILES: ClCc1ncn(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H13ClN2O2/c1-9(2,3)14-8(13)12-5-7(4-10)11-6-12/h5-6H,4H2,1-3H3
• InChIKey: WEVUSNXEJVVWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(chloromethyl)-1H-imidazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(chloromethyl)imidazole-1-carboxylate
• Synonyms: tert-Butyl 4-(chloromethyl)imidazole-1-carboxylate; TERT-BUTYL 4-(CHLOROMETHYL)-1H-IMIDAZOLE-1-CARBOXYLATE

Database IDs

• CAS Number: 500782-71-8
• MDL Number: MFCD08275019
• PubChem SID: 162028975
• PubChem CID: 11644206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5145597
• LogD (pH = 7.4): 1.5165246
• Log P: 1.5165497
• Molar Refractivity: 53.057 cm^3
• Polarizability: 20.82626 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%