Chloroformic Acid 4-Nitrobenzyl Ester - ≥97% , CAS No.4457-32-3

CAS: 4457-32-3 Cat. No.: N111115 Molecular Weight: 215.59 Beilstein Registry Number: 912446 EC Number: 224-708-6

GRADE & PURITY ≥97%

Synonyms

(4-nitrophenyl)methyl chloroformate | 4-Nitrobenzyloxycarbonyl chloride | (4-nitrophenyl)methyl carbonochloridate | p-Nitrobenzyl chloroformate | p-Nitrobenzyloxycarbonyl chloride

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(4-nitrophenyl)methyl chloroformate | 4-Nitrobenzyloxycarbonyl chloride | (4-nitrophenyl)methyl carbonochloridate | p-Nitrobenzyl chloroformate | p-Nitrobenzyloxycarbonyl chloride

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1COC(=O)Cl)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl)methyl carbonochloridate
• InChIKey: MHSGOABISYIYKP-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
• Isomeric SMILES: C1=CC(=CC=C1COC(=O)Cl)[N+](=O)[O-]
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 215.59
• Beilstein: 912446
• Reaxy-Rn: 912446
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=912446&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Nitrobenzenes 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: Benzyloxycarbonyl - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

• Sensitivity: Moisture & Heat sensitive
• Refractive Index: 1.552-1.556
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113℃
• Boil Point(°C): 230 °C/10 mmHg
• Melt Point(°C): 32-34°C
• Molecular Weight: 215.590 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.999 Da
• Monoisotopic Mass: 214.999 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 220.000
• 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

References

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3. Fangying Yu, Xuwei Shang, Yun Zhu, Haiya Lou, Yupeng Liu, Tingting Meng, Yun Hong, Hong Yuan, Fuqiang Hu.  (2021)  Self-preparation system using glucose oxidase-inspired nitroreductase amplification for cascade-responsive drug release and multidrug resistance reversion.  BIOMATERIALS,      [PMID:34119887] [10.1016/j.biomaterials.2021.120927]

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