2,3-Dimethyl-4-nitrophenol - ≥98%(GC) , CAS No.19499-93-5

CAS: 19499-93-5 Cat. No.: D132057 Formula: C₈H₉NO₃ Peso molecolare: 167.16 Numero EC: 679-894-5

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL1896801 | AS-11388 | DAEZHJNJHQAEPE-UHFFFAOYSA-N | 2,3-Dimethyl-4-nitrophenol | 2,3-dimethyl-4-nitro-phenol | A813777 | AKOS015891091 | D2608 | InChI=1/C8H9NO3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4,10H,1-2H3 | SY034765 | O10580 | 4-Nitro-2,3-xylenol |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

SCHEMBL1896801 | AS-11388 | DAEZHJNJHQAEPE-UHFFFAOYSA-N | 2,3-Dimethyl-4-nitrophenol | 2,3-dimethyl-4-nitro-phenol | A813777 | AKOS015891091 | D2608 | InChI=1/C8H9NO3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4,10H,1-2H3 | SY034765 | O10580 | 4-Nitro-2,3-xylenol |

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

488198407

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198407

Sorrisi canonici

CC1=C(C=CC(=C1C)O)[N+](=O)[O-]

IUPAC Name

2,3-dimethyl-4-nitrophenol

InChIKey

DAEZHJNJHQAEPE-UHFFFAOYSA-N

INCHI

1S/C8H9NO3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4,10H,1-2H3

Isomeri SMILES

CC1=C(C=CC(=C1C)O)[N+](=O)[O-]

Peso molecolare

167.16

Reaxy-Rn

2965778

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2965778&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrotoluenes Nitrobenzenes o-Xylenes Ortho cresols Nitroaromatic compounds Meta cresols 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - M-cresol - O-xylene - Xylene - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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

• Punto di fusione (°C): 125 °C
• Peso molecolare: 167.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 66.100 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