methyl carbamate

• ChemBase ID: 89160
• Molecular Formular: C2H5NO2
• Molecular Mass: 75.0666
• Monoisotopic Mass: 75.03202841
• SMILES: NC(=O)OC
• Canonical SMILES: COC(=O)N
• InChI: InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)
• InChIKey: GTCAXTIRRLKXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl carbamate
• IUPAC Traditional name: methyl carbamate
• Synonyms: Urethylane; Methylurethane; Methyl carbamate 99%; Methyl carbamate; Carbamic acid methyl ester; METHYL CARBAMATE; 尿基烷; 氨基甲酸甲酯

Database IDs

• CAS Number: 598-55-0
• EC Number: 209-939-2
• MDL Number: MFCD00007964
• Beilstein Number: 635779
• Merck Index: 146036
• PubChem SID: 162076044; 24854803
• PubChem CID: 11722
• CHEMBL: 1085707
• Chemspider ID: 11229
• KEGG ID: C19445
• Wikipedia Title: Methyl_carbamate

CALCULATED PROPERTIES

• Acid pKa: 15.228116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41099718
• LogD (pH = 7.4): -0.41099718
• Log P: -0.41099718
• Molar Refractivity: 16.0895 cm^3
• Polarizability: 6.4288325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52°C; 54-56°C; 54-58°C; 56°C; 56-58 °C(lit.)
• Boiling Point: 176°C; 176-177 °C(lit.); 176-177°C; 176-178°C; 177°C
• Flash Point: >100°C(212°F); >93°C
• Density: 1.140

Safety Information

• Storage Warning: Carcinogenic/Irritant/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: FC2450000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-40; 36-40; R:27
• Safety Statements: 26; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H351; H351-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 98%; 99%
• Linear Formula: NH2COOCH3

DETAILS

MP Biomedicals - 05207428

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 246352

Packaging
100, 500 g in poly bottle

REFERENCES

• The Na derivative has been used as an ammonia equivalent in the Pd(0)-catalyzed amination of allylic acetates: Chem. Lett., 2123 (1989).