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7693-46-1 molecular structure
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4-nitrophenyl chloroformate

ChemBase ID: 75326
Molecular Formular: C7H4ClNO4
Molecular Mass: 201.56396
Monoisotopic Mass: 200.98288529
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)OC(=O)Cl)[O-]
Canonical SMILES:
ClC(=O)Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H
InChIKey:
NXLNNXIXOYSCMB-UHFFFAOYSA-N

Cite this record

CBID:75326 http://www.chembase.cn/molecule-75326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitrophenyl chloroformate
IUPAC Traditional name
4-nitrophenyl chloroformate
Synonyms
4-Nitrophenyl carbonochloridoate
4-[(Chlorocarbonyl)oxy]nitrobenzene
4-Nitrophenyl chloroformate
4-Nitrophenyl chloroformate
p-Nitrophenyl chloroformate-activated Agarose
P-NITROPHENYL CHLOROFORMATE
4-Nitrophenyl carbonochloridate
Chloroformic acid p-nitrophenyl ester
Chloroformic acid 4-nitrophenyl ester
4-Nitrophenyl chloroformate
p-NITROPHENYLCHLORO-FORMATE
氯甲酸-4-硝基苯酯
氯甲酸对硝基苯酯
对硝基苯基氯甲酸酯
CAS Number
7693-46-1
EC Number
231-706-9
MDL Number
MFCD00007321
Beilstein Number
518127
PubChem SID
162040244
24853895
24849861
PubChem CID
82129

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5272176  LogD (pH = 7.4) 2.5272176 
Log P 2.5272176  Molar Refractivity 44.2239 cm3
Polarizability 16.865992 Å3 Polar Surface Area 69.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-82°C expand Show data source
76-82 °C expand Show data source
77-79 °C(lit.) expand Show data source
77-79°C expand Show data source
Boiling Point
159-162 °C/19 mmHg(lit.) expand Show data source
159-162°C @ 19 mm expand Show data source
159-162°C/19mm expand Show data source
159-162°C/19mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Storage Condition
2-8°C, Desiccate expand Show data source
Storage Warning
Corrosive/Harmful/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1219 expand Show data source
1759 expand Show data source
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
20/22-34 expand Show data source
34-36/37 expand Show data source
36-67 expand Show data source
R:34 expand Show data source
Safety Statements
26 expand Show data source
26-36/37/39-45 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
EU Classification
C10 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H301-H332-H314-H318 expand Show data source
H314-H335 expand Show data source
H319-H336 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
P261-P305 + P351 + P338 expand Show data source
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 expand Show data source
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1219 3/PG 2 expand Show data source
UN 3261 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~97% expand Show data source
≥97.0% (AT) expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Extent of Labeling
10-30 μmol per mL expand Show data source
10-40 μmol per mL expand Show data source
25-50 μmol per mL expand Show data source
Matrix
4% beaded agarose expand Show data source
6% agarose macrobeads, diameter 200-300 μm expand Show data source
Cross-linked 4% beaded agarose expand Show data source
Matrix Active Group
p-nitrophenyl carbonate expand Show data source
Matrix Spacer
1 atom (when ligands are coupled to the carbonyl groups by displacement of p-nitrophenol) expand Show data source
Linear Formula
ClCO2C6H4NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202175 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02151761 external link
Crystalline
Purity: ~97%
Amine N-protecting reagent; also used for blocking hydroxyl groups in nucleotides.
Sigma Aldrich - 23240 external link
Other Notes
Reagent for the synthesis of mixed, activated carbonates and thiocarbonates, activated urethanes, and other compounds1
Sigma Aldrich - 160210 external link
Application
Employed in the preparation of poly(oxyethylene) modified dextrans.1
Used to synthesize a cleavable, heterobifunctional cross-linker for reversible conjugation of amines to thiol-modified DNA.
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Letsinger, R.L., and Ogilvie, K.K., J. Org. Chem., 32: 296 (1967).
  • • Reagent for protection of nucleoside alcohols. The carbonate derivatives readily undergo aqueous hydrolysis in the presence of imidazole: J. Org. Chem., 33, 3699 (1967). For use in the formation of a carbonate linker in an efficient N-terminal attachment methodology for solid phase peptide synthesis, see: Synlett, 1609 (2000).
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PATENTS

PATENTS

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INTERNET

INTERNET

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