ethyl N-phenylcarbamate

• ChemBase ID: 52542
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: N(C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
• InChIKey: LBKPGNUOUPTQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-phenylcarbamate
• IUPAC Traditional name: N-phenyl ethylcarbamate
• Synonyms: N-Phenylurethane; Ethyl carbanilate; Ethyl N-phenylcarbamate; N-Phenylurethane; ethyl phenylcarbamate; N-PHENYLETHYL CARBAMATE; N-二苯尿烷

Database IDs

• CAS Number: 101-99-5
• EC Number: 202-995-9
• MDL Number: MFCD00026806
• Beilstein Number: 1942785
• Merck Index: 147320
• PubChem SID: 162057305
• PubChem CID: 7591

CALCULATED PROPERTIES

• Acid pKa: 13.046183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1870553
• LogD (pH = 7.4): 2.1870544
• Log P: 2.1870553
• Molar Refractivity: 47.2932 cm^3
• Polarizability: 17.739643 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C; 53°C
• Boiling Point: 152°C/14mm; 237°C
• Density: 1.106
• Refractive Index: 1.5375

Safety Information

• Storage Warning: IRRITANT
• RTECS: FD8925000
• TSCA Listed: false; 是

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05217382

MP Biomedicals Rare Chemical collection