tert-butyl N-(3-cyanophenyl)carbamate

• ChemBase ID: 285063
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C(=O)(Nc1cc(C#N)ccc1)OC(C)(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h4-7H,1-3H3,(H,14,15)
• InChIKey: UEEFNFUJFIMRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-cyanophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-cyanophenyl)carbamate
• Synonyms: 3-(Boc-amino)benzonitrile; tert-butyl N-(3-cyanophenyl)carbamate; 3-(Boc-氨基)苯腈

Database IDs

• MDL Number: MFCD07787223
• PubChem SID: 180670594
• PubChem CID: 12129277

CALCULATED PROPERTIES

• Acid pKa: 12.866518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.740303
• LogD (pH = 7.4): 2.7403018
• Log P: 2.740303
• Molar Refractivity: 62.0718 cm^3
• Polarizability: 23.255573 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.769

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 95%; 97%