ethyl N-methyl-N-phenylcarbamate

• ChemBase ID: 75316
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N(c1ccccc1)(C)C(=O)OCC
• Canonical SMILES: CCOC(=O)N(c1ccccc1)C
• InChI: InChI=1S/C10H13NO2/c1-3-13-10(12)11(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
• InChIKey: QHGZFCAIXRVHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-methyl-N-phenylcarbamate
• IUPAC Traditional name: ethyl N-methyl-N-phenylcarbamate
• Synonyms: N-Methyl-N-phenyurethane; Ethyl N-methyl-N-phenylcarbamate; N-Methyl-N-phenylurethane; N-甲基-N-苯基氨基甲酸乙酯; N-甲基-N-苯基氨酯

Database IDs

• CAS Number: 2621-79-6
• EC Number: 220-065-0
• MDL Number: MFCD00009105
• PubChem SID: 24858735; 162040234
• PubChem CID: 75802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0511212
• LogD (pH = 7.4): 2.0511212
• Log P: 2.0511212
• Molar Refractivity: 50.4091 cm^3
• Polarizability: 19.578568 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 243-244 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.074 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.515(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Linear Formula: C6H5N(CH3)CO2C2H5

DETAILS

Sigma Aldrich - 309516

Packaging
100 g in glass bottle