tert-butyl N-(cyanomethyl)carbamate

• ChemBase ID: 72182
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: C(=O)(OC(C)(C)C)NCC#N
• Canonical SMILES: N#CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)
• InChIKey: SMZKPZXYDDZDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(cyanomethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(cyanomethyl)carbamate
• Synonyms: tert-Butyl (cyanomethyl)carbamate; N-(tert-Butoxycarbonyl)-2-aminoacetonitrile; tert-butyl N-(cyanomethyl)carbamate; N-(Tert-butoxycarbonyl)-2-aminoacetonitrile; N-(叔丁氧基羰基)-2-氨基乙腈

Database IDs

• CAS Number: 85363-04-8
• MDL Number: MFCD00239390
• PubChem SID: 24868044; 162037313
• PubChem CID: 545844

CALCULATED PROPERTIES

• Acid pKa: 9.377049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40251964
• LogD (pH = 7.4): 0.39853787
• Log P: 0.4025707
• Molar Refractivity: 39.8557 cm^3
• Polarizability: 15.421715 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 57°C; 53-57 °C(lit.)
• Boiling Point: 186 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 0.441

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: (CH3)3COCONHCH2CN

DETAILS

Sigma Aldrich - 443050

Packaging
5, 25 g in glass bottle