phenyl N-carbonylcarbamate

• ChemBase ID: 148854
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: c1ccc(cc1)OC(=O)N=C=O
• Canonical SMILES: O=C=NC(=O)Oc1ccccc1
• InChI: InChI=1S/C8H5NO3/c10-6-9-8(11)12-7-4-2-1-3-5-7/h1-5H
• InChIKey: FSZKLYCUEQGCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-carbonylcarbamate
• IUPAC Traditional name: phenyl N-carbonylcarbamate
• Synonyms: Phenyl isocyanatoformate; 异氰酸基甲酸苯酯

Database IDs

• CAS Number: 5843-43-6
• MDL Number: MFCD00037080
• PubChem SID: 162243027; 24871507
• PubChem CID: 4148962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.547459
• LogD (pH = 7.4): 1.547459
• Log P: 1.547459
• Molar Refractivity: 39.2086 cm^3
• Polarizability: 15.307345 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C/15 mmHg(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 1.233 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.516(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36
• 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
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Linear Formula: OCNCO2C6H5

DETAILS

Sigma Aldrich - 478423

Packaging
2 g in glass bottle