3，4-Dinitrobenzyl alcohol - ≥98% , CAS No.79544-31-3

CAS: 79544-31-3 Cat. No.: D696026 Formula: C₇H₆N₂O₅ Peso molecolare: 198.14 Numero EC: 279-178-9 PubChem CID: 157302

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1=CC(=C(C=C1CO)[N+](=O)[O-])[N+](=O)[O-]

IUPAC Name

(3,4-dinitrophenyl)methanol

InChIKey

GALBVKDHQBDIJR-UHFFFAOYSA-N

INCHI

1S/C7H6N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-3,10H,4H2

Isomeri SMILES

C1=CC(=C(C=C1CO)[N+](=O)[O-])[N+](=O)[O-]

PubChem CID

157302

Peso molecolare

198.14

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: Nitroaromatic compounds Benzyl alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzyl alcohol - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alcohol - Hydrocarbon derivative - Organic zwitterion - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 198.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 198.028 Da
• Monoisotopic Mass: 198.028 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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