benzyl N-(cyanomethyl)carbamate

• ChemBase ID: 147345
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1ccc(cc1)COC(=O)NCC#N
• Canonical SMILES: N#CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H10N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,12,13)
• InChIKey: DVUXKEFDAGQPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(cyanomethyl)carbamate
• IUPAC Traditional name: benzyl N-(cyanomethyl)carbamate
• Synonyms: N-(Benzyloxycarbonyl)-2-aminoacetonitrile; N-苄氧羰基氨基乙腈

Database IDs

• CAS Number: 3589-41-1
• MDL Number: MFCD00033175
• PubChem SID: 162241535; 24868292
• PubChem CID: 244143

CALCULATED PROPERTIES

• Acid pKa: 9.287354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0730214
• LogD (pH = 7.4): 1.0681328
• Log P: 1.0730841
• Molar Refractivity: 50.6627 cm^3
• Polarizability: 19.448563 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63 °C(lit.)

Safety Information

• 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: 98%
• Linear Formula: C6H5CH2OCONHCH2CN

DETAILS

Sigma Aldrich - 446726

Packaging
5 g in glass bottle