3'-Nitroformanilide (mixture of isomers) - ≥95%(mixture of isomers) , CAS No.102-38-5

CAS: 102-38-5 Cat. No.: N165511 Formula: C₇H₆N₂O₃ Peso molecolare: 166.13 Numero EC: 654-939-1

GRADE & PURITY ≥95%(mixture of isomers)

Synonyms

AKOS005383178 | Formamide,N-(3-nitrophenyl)- | MS-10596 | 3'-Nitroformanilide | 3-Nitroformanilide | m-Nitroformanilide | MFCD00017014 | N-Formyl-m-nitroaniline | N-(3-Nitrophenyl)formamide | metanitroformanilide | STK039675 | DTXSID90344465 | 3-Nitrophen

Storage

Temperatura ambiente

Shipped In

Normale

Specifications

Sinonimi

AKOS005383178 | Formamide,N-(3-nitrophenyl)- | MS-10596 | 3'-Nitroformanilide | 3-Nitroformanilide | m-Nitroformanilide | MFCD00017014 | N-Formyl-m-nitroaniline | N-(3-Nitrophenyl)formamide | metanitroformanilide | STK039675 | DTXSID90344465 | 3-Nitrophen

Specifiche e purezza

≥95%(mixture of isomers)

Condizioni di conservazione di stoccaggio

Temperatura ambiente

Spedito in

Normale

Purezza

≥95%(mixture of isomers)

Nomi e identificatori

• Sorrisi canonici: C1=CC(=CC(=C1)[N+](=O)[O-])NC=O
• IUPAC Name: N-(3-nitrophenyl)formamide
• InChIKey: QCDUUALALDXTAD-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-5H,(H,8,10)
• Isomeri SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])NC=O
• Peso molecolare: 166.13
• Reaxy-Rn: 2210047
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210047&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Anilides Nitroaromatic compounds N-arylamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 166.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 166.038 Da
• Monoisotopic Mass: 166.038 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 178.000
• 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