4-Nitrophenyl N-Benzylcarbamate - ≥98% , CAS No.124068-97-9

CAS: 124068-97-9 Cat. No.: N159660 Molecular Weight: 272.26

GRADE & PURITY ≥98%

Synonyms

Carbamic acid, N-(phenylmethyl)-, 4-nitrophenyl ester | DTXSID80924694 | 4-Nitrophenylbenzylcarbamate | AS-39073 | 4-Nitrophenyl N-benzylcarbamate, >=98.0% | 4-Nitro-phenyl-N-benzylcarbamate | SCHEMBL599832 | 4-Nitrophenyl benzylcarbamate | 4-Nitrophenyl

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Carbamic acid, N-(phenylmethyl)-, 4-nitrophenyl ester | DTXSID80924694 | 4-Nitrophenylbenzylcarbamate | AS-39073 | 4-Nitrophenyl N-benzylcarbamate, >=98.0% | 4-Nitro-phenyl-N-benzylcarbamate | SCHEMBL599832 | 4-Nitrophenyl benzylcarbamate | 4-Nitrophenyl

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188534
• Canonical Smiles: C1=CC=C(C=C1)CNC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl) N-benzylcarbamate
• InChIKey: OCAOEODBVXZHNZ-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O4/c17-14(15-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)16(18)19/h1-9H,10H2,(H,15,17)
• Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 272.26
• Reaxy-Rn: 4261736
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4261736&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 Carbamate esters Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Carbamic acid ester - Organic nitro compound - Carbonic acid derivative - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Melt Point(°C): 130.0-134.0℃
• Molecular Weight: 272.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 272.08 Da
• Monoisotopic Mass: 272.08 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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