2-nitrophenyl chloroformate

• ChemBase ID: 145680
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: c1ccc(c(c1)[N+](=O)[O-])OC(=O)Cl
• Canonical SMILES: ClC(=O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO4/c8-7(10)13-6-4-2-1-3-5(6)9(11)12/h1-4H
• InChIKey: FHLXUWOHGKLDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrophenyl chloroformate
• IUPAC Traditional name: 2-nitrophenyl chloroformate
• Synonyms: 2-Nitrophenyl chloroformate; 氯甲酸-2-硝基苯酯

Database IDs

• CAS Number: 50353-00-9
• MDL Number: MFCD00013371
• PubChem SID: 24859743; 162239884
• PubChem CID: 3414364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5272176
• LogD (pH = 7.4): 2.5272176
• Log P: 2.5272176
• Molar Refractivity: 45.2281 cm^3
• Polarizability: 16.869411 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38 °C(lit.)
• Boiling Point: 132-133 °C/7 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: 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

Product Information

• Purity: 95%
• Linear Formula: ClCO2C6H4NO2

DETAILS

Sigma Aldrich - 328731

Other Notes
remainder 2-nitrophenol
Packaging
5 g in glass bottle