p-Nitrotoluene - Melting point standard , CAS No.99-99-0

CAS: 99-99-0 Cat. No.: N119545 Formule: C₇H₇NO₂ Poids moléculaire: 137.14 Beilstein Registry Number: 1906911 Numéro CE: 202-808-0

QUALITÉ & PURETÉ Melting point standard

Synonyms

4-NITROPHENYLMETHANE | p-Methylnitrobenzene | 4-Methylnitrobenzene | CCRIS 2313 | NCGC00259015-01 | SCHEMBL7147554 | Z104476692 | p-Nitrotoluene | BS-42204 | EC 202-808-0 | F0001-2342 | NCGC00090790-02 | 4-Nitrotoluene, purum, >=98.0% (GC) | E88IMG14EX |

Storage

Room temperature

Shipped In

FedEx DG Service

Spécifications

Synonymes

4-NITROPHENYLMETHANE | p-Methylnitrobenzene | 4-Methylnitrobenzene | CCRIS 2313 | NCGC00259015-01 | SCHEMBL7147554 | Z104476692 | p-Nitrotoluene | BS-42204 | EC 202-808-0 | F0001-2342 | NCGC00090790-02 | 4-Nitrotoluene, purum, >=98.0% (GC) | E88IMG14EX |

Spécifications et pureté

Melting point standard

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

Melting point standard

Noms et identifiants

Pubchem Sid

528771465

Sourires canoniques

CC1=CC=C(C=C1)[N+](=O)[O-]

IUPAC Name

1-methyl-4-nitrobenzene

InChIKey

ZPTVNYMJQHSSEA-UHFFFAOYSA-N

INCHI

1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

Isomères SMILES

CC1=CC=C(C=C1)[N+](=O)[O-]

WGK Allemagne

2

RTECS

XT3325000

Numéro ONU

1664

Groupe d'emballage

II

Poids moléculaire

137.14

Beilstein

1906911

Reaxy-Rn

1906911

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906911&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: Nitrotoluenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - 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 - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - 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: a small molecule

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

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Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: 1.5332
• Point d'éclair (°C): 106℃
• Point d'ébullition (°C): 238°C
• Point de fusion (°C): 53-54°C
• Poids moléculaire: 137.140 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.048 Da
• Monoisotopic Mass: 137.048 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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