phenyl carbamate

• ChemBase ID: 147524
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1ccc(cc1)OC(=O)N
• Canonical SMILES: NC(=O)Oc1ccccc1
• InChI: InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)
• InChIKey: BSCCSDNZEIHXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl carbamate
• IUPAC Traditional name: O-phenyl carbamate
• Synonyms: Phenyl carbamate; 氨基甲酸苯酯

Database IDs

• CAS Number: 622-46-8
• EC Number: 210-737-1
• MDL Number: MFCD00007961
• Beilstein Number: 2042627
• PubChem SID: 24898276; 162241712
• PubChem CID: 69322

CALCULATED PROPERTIES

• Acid pKa: 15.111224
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2469612
• LogD (pH = 7.4): 1.2469612
• Log P: 1.2469612
• Molar Refractivity: 35.8671 cm^3
• Polarizability: 14.056945 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152 °C(lit.); 149-152°C

Safety Information

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

Product Information

• Purity: 97%; 98+%
• Linear Formula: H2NCO2C6H5

DETAILS

Sigma Aldrich - P21404

Packaging
5, 25 g in glass bottle