tert-butyl N-(2-cyanoethyl)carbamate

• ChemBase ID: 91881
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N(C(=O)OC(C)(C)C)CCC#N
• Canonical SMILES: N#CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4,6H2,1-3H3,(H,10,11)
• InChIKey: NORLFIHQJFOIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-cyanoethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-cyanoethyl)carbamate
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]propanenitrile; tert-Butyl (2-cyanoethyl)carbamate; tert-butyl N-(2-cyanoethyl)carbamate

Database IDs

• CAS Number: 53588-95-7
• MDL Number: MFCD02180880
• PubChem SID: 162078579
• PubChem CID: 2735664

CALCULATED PROPERTIES

• Acid pKa: 12.881283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6395834
• LogD (pH = 7.4): 0.63958216
• Log P: 0.6395834
• Molar Refractivity: 44.5551 cm^3
• Polarizability: 17.248987 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/0.7mm
• Hydrophobicity(logP): 0.787

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%; 97%