2-(2-nitrophenyl)propyl chloroformate

• ChemBase ID: 153913
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: CC(COC(=O)Cl)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: ClC(=O)OCC(c1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C10H10ClNO4/c1-7(6-16-10(11)13)8-4-2-3-5-9(8)12(14)15/h2-5,7H,6H2,1H3
• InChIKey: LRWLGGPRIFYAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenyl)propyl chloroformate
• IUPAC Traditional name: 2-(2-nitrophenyl)propyl chloroformate
• Synonyms: NPPOC chloride; 2-(2-Nitrophenyl)propyl chloroformate; NPPOC 氯化物; 2-(2-硝基苯基)氯甲酸丙酯

Database IDs

• MDL Number: MFCD11045267
• Beilstein Number: 7642748
• PubChem SID: 162248052
• PubChem CID: 11447905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2473664
• LogD (pH = 7.4): 3.2473664
• Log P: 3.2473664
• Molar Refractivity: 59.2897 cm^3
• Polarizability: 22.31949 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3277
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3277 6.1/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~95% chlorine basis
• Empirical Formula (Hill Notation): C10H10ClNO4

DETAILS

Sigma Aldrich - 0712410

Other Notes
Reagent for the introduction of the photolabile NPPOC protective group