(4,5-dimethoxy-2-nitrophenyl)methyl chloroformate

• ChemBase ID: 29864
• Molecular Formular: C10H10ClNO6
• Molecular Mass: 275.6425
• Monoisotopic Mass: 275.01966473
• SMILES: c1c(c(cc(c1[N+](=O)[O-])COC(=O)Cl)OC)OC
• Canonical SMILES: COc1cc(COC(=O)Cl)c(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C10H10ClNO6/c1-16-8-3-6(5-18-10(11)13)7(12(14)15)4-9(8)17-2/h3-4H,5H2,1-2H3
• InChIKey: RWWPKIOWBQFXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dimethoxy-2-nitrophenyl)methyl chloroformate
• IUPAC Traditional name: (4,5-dimethoxy-2-nitrophenyl)methyl chloroformate
• Synonyms: 4,5-Dimethoxy-2-nitrobenzyl carbonochloridate; 4,5-Dimethoxy-2-nitrobenzyl carbonochloridoate; 6-Nitroveratryl chloroformate; 4,5-Dimethoxy-2-nitrobenzyl chloroformate; NVOC-Cl; 6-Nitroveratryloxycarbonyl chloride; NVOC chloride; 4,5-Dimethoxy-2-nitrobenzyl chloroformate; 6-硝基藜芦基氯甲酸酯; 6-硝基藜芦氯甲酸; NVOC 氯化物; 4,5-二甲氧基-2-硝基苄基氯甲酸酯

Database IDs

• CAS Number: 42855-00-5
• MDL Number: MFCD00143507
• Beilstein Number: 2389168
• PubChem SID: 160993171; 24866307; 24853900
• PubChem CID: 3084878

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.27839
• LogD (pH = 7.4): 2.27839
• Log P: 2.27839
• Molar Refractivity: 62.9895 cm^3
• Polarizability: 23.815174 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125(dec.)°C; 125 °C (dec.)(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT-HARMFUL
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 97%
• Grade: purum
• Linear Formula: ClCO2CH2C6H2(OCH3)2NO2

DETAILS

Sigma Aldrich - 420069

Packaging
1 g in glass bottle

Sigma Aldrich - 23245

Other Notes
Reagent for introducing the photo-cleavable amino-protecting group NVOC, selectively and very mildly cleaved with 350 nm light1,2,3,4