4-nitrophenyl N-benzylcarbamate

• ChemBase ID: 141694
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c1ccc(cc1)CNC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])NCc1ccccc1
• InChI: InChI=1S/C14H12N2O4/c17-14(15-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)16(18)19/h1-9H,10H2,(H,15,17)
• InChIKey: OCAOEODBVXZHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl N-benzylcarbamate
• IUPAC Traditional name: 4-nitrophenyl N-benzylcarbamate
• Synonyms: Benzylcarbamic acid 4-nitrophenyl ester; 4-Nitrophenyl N-benzylcarbamate; 苄氨基甲酸-4-硝基苯基酯; 4-硝基苯 N-苄氨基甲酸酯

Database IDs

• CAS Number: 124068-97-9
• MDL Number: MFCD06796634
• Beilstein Number: 4261736
• PubChem SID: 162235928
• PubChem CID: 183685

CALCULATED PROPERTIES

• Acid pKa: 14.546529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1350946
• LogD (pH = 7.4): 3.1350946
• Log P: 3.1350946
• Molar Refractivity: 72.7011 cm^3
• Polarizability: 27.36863 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C14H12N2O4

DETAILS

Sigma Aldrich - 713341

Packaging
5 g in glass bottle
Application
Reactant for preparation of:
• Radiofluorinated quinoxalinedione derivatives as potential ligands of the AMPA receptor1
• Mono-substituted urea side chains in solid phase peptide synthesis2
• 4-substituted-1,2,4-triazolidine-3,5-diones3
• Aryl carbamates as probes for the inhibition mechanism of cholesterol esterase4