methyl N-carbonylcarbamate

• ChemBase ID: 148829
• Molecular Formular: C3H3NO3
• Molecular Mass: 101.06082
• Monoisotopic Mass: 101.01129296
• SMILES: COC(=O)N=C=O
• Canonical SMILES: COC(=O)N=C=O
• InChI: InChI=1S/C3H3NO3/c1-7-3(6)4-2-5/h1H3
• InChIKey: YOVQDZPAVARTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-carbonylcarbamate
• IUPAC Traditional name: methyl N-carbonylcarbamate
• Synonyms: Methyl isocyanatoformate; 异氰酸基甲酸甲酯

Database IDs

• CAS Number: 5843-42-5
• MDL Number: MFCD00037079
• PubChem SID: 162243003; 24871504
• PubChem CID: 4156749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11049948
• LogD (pH = 7.4): -0.11049948
• Log P: -0.11049948
• Molar Refractivity: 19.431 cm^3
• Polarizability: 7.755514 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 1.251 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38-42
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 90%
• Linear Formula: OCNCO2CH3

DETAILS

Sigma Aldrich - 478407

Packaging
1 g in glass bottle