3-Nitro-p-cresol - ≥98% , CAS No.2042-14-0

CAS: 2042-14-0 Cat. No.: N159534 Summenformel: C₇H₇NO₃ Molekulargewicht: 153.14 Beilstein Registry Number: 6411 EG-Nummer: 218-044-6

QUALITÄT & REINHEIT ≥98%

Synonyms

2(OR 4)-METHYL-3-NITROPHENOL|3-NITRO-P-CRESOL [INCI]|4-Methyl-3-nitrophenol|4-methyl-3-nitro-phenol|3-NITRO-P-CRESOL|4-Hydroxy-1-methyl-2-nitrobenzene|p-Cresol, 3-nitro-|Phenol, 4-methyl-3-nitro-|3-Nitro-p-kresol|4-methyl-5-nitrophenol|3-Nitro-4-methylphenol|2-nitro-4-hydroxy toluene|4-Hydroxy-2-nitrotoluene

Storage

Room temperature

Shipped In

Normal

Übersicht

4-Methyl-3-nitrophenol was used as standard during the determination of nitrophenols.It was used as starting reagent during the synthesis of 1-methyl-2-nitro-4-(tetrahydropyranyloxy)benzene.

Spezifikationen

Synonyme

2(OR 4)-METHYL-3-NITROPHENOL | 3-NITRO-P-CRESOL [INCI] | 4-Methyl-3-nitrophenol | 4-methyl-3-nitro-phenol | 3-NITRO-P-CRESOL | 4-Hydroxy-1-methyl-2-nitrobenzene | p-Cresol, 3-nitro- | Phenol, 4-methyl-3-nitro- | 3-Nitro-p-kresol | 4-methyl-5-nitrophenol | 3-Nitro-4-methylphenol | 2-nitro-4-hydroxy toluene | 4-Hydroxy-2-nitrotoluene

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Product Line

N159534-1g

Namen und Kennungen

Pubchem Sid

488182223

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182223

Kanonisches Lächeln

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

IUPAC Name

4-methyl-3-nitrophenol

InChIKey

BQEXDUKMTVYBRK-UHFFFAOYSA-N

INCHI

1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3

Isomere SMILES

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

WGK Deutschland

3

Molekulargewicht

153.14

Beilstein

6411

Reaxy-Rn

2046650

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046650&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrotoluenes Nitrobenzenes Para cresols Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - P-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 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 oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water.
• Schmelzpunkt (°C): 77 °C
• Molekulargewicht: 153.140 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 153.043 Da
• Monoisotopic Mass: 153.043 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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