tert-butyl N-(3-chloropropyl)carbamate

• ChemBase ID: 108140
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: CC(C)(C)OC(=O)NCCCCl
• Canonical SMILES: ClCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H16ClNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
• InChIKey: GLGLWGNZBMZWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-chloropropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-chloropropyl)carbamate
• Synonyms: 1-CHLOROPROPYL-2-tert-BUTYL CARBAMATE; tert-Butyl (3-chloropropyl)carbamate

Database IDs

• CAS Number: 116861-31-5
• MDL Number: MFCD07781306
• PubChem SID: 162093938
• PubChem CID: 10932310

CALCULATED PROPERTIES

• Acid pKa: 15.072076
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.591088
• LogD (pH = 7.4): 1.591088
• Log P: 1.591088
• Molar Refractivity: 49.0005 cm^3
• Polarizability: 19.240938 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05206210

MP Biomedicals Rare Chemical collection