N-methyl-N-phenylcarbamoyl chloride

• ChemBase ID: 145669
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: CN(c1ccccc1)C(=O)Cl
• Canonical SMILES: CN(c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C8H8ClNO/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: CPGWSLFYXMRNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-phenylcarbamoyl chloride
• IUPAC Traditional name: N-methyl-N-phenylcarbamoyl chloride
• Synonyms: N-Methyl-N-phenylcarbamoyl chloride; N-甲基-N-苯基氨基甲酰氯

Database IDs

• CAS Number: 4285-42-1
• EC Number: 224-288-4
• MDL Number: MFCD00000634
• PubChem SID: 162239873; 24859745
• PubChem CID: 77969

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.081749
• LogD (pH = 7.4): 2.081749
• Log P: 2.081749
• Molar Refractivity: 44.7499 cm^3
• Polarizability: 17.080809 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90 °C(lit.)
• Boiling Point: 280 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: C6H5N(CH3)COCl

DETAILS

Sigma Aldrich - 328766

Packaging
5, 25 g in glass bottle