4-Nitrophenyl Chloroformate - ≥98%(T) , CAS No.7693-46-1

CAS: 7693-46-1 Cat. No.: N159046 Molecular Weight: 201.56 Beilstein Registry Number: 518127 EC Number: 231-706-9

GRADE & PURITY ≥98%(T)

Synonyms

SCHEMBL14520259 | AKOS024438096 | (4-nitrophenyl)chloroformate | 4-(nitro)phenyl chloroformate | 4-nitrophenyl chioroformate | L-Histidine, monohydrochloride, monohydrate | 4-nitrophenoxycarbonyl chloride | 4-[2-(dimethylamino)ethyl]phenol;hydrochloride |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Usually used in the preparation of poly(oxyethylene) modified dextrans,and also used to synthesize a cleavable, heterobifunctional cross-linker for reversible conjugation of amines to thiol-modified DNA.

Specifications

Synonyms

SCHEMBL14520259 | AKOS024438096 | (4-nitrophenyl)chloroformate | 4-(nitro)phenyl chloroformate | 4-nitrophenyl chioroformate | L-Histidine, monohydrochloride, monohydrate | 4-nitrophenoxycarbonyl chloride | 4-[2-(dimethylamino)ethyl]phenol;hydrochloride |

Specifications & Purity

≥98%(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504755580
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755580
• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OC(=O)Cl
• IUPAC Name: (4-nitrophenyl) carbonochloridate
• InChIKey: NXLNNXIXOYSCMB-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO4/c8-7(10)13-6-3-1-5(2-4-6)9(11)12/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC(=O)Cl
• WGK Germany: 3
• UN Number: 2923
• Packing Group: II
• Molecular Weight: 201.56
• Beilstein: 518127
• Reaxy-Rn: 518127
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=518127&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in acetone, chloroform, acetone, toluene and benzene.
• Sensitivity: Moisture ＆heat sensitive
• Flash Point(°F): 230°F
• Flash Point(°C): >110℃
• Boil Point(°C): 159-162°/19mm
• Melt Point(°C): 75-82℃
• Molecular Weight: 201.560 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 200.983 Da
• Monoisotopic Mass: 200.983 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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