(4-Methyl-2-nitrophenyl)methanol - ≥97% , CAS No.22996-24-3

CAS: 22996-24-3 Cat. No.: M588273 Molecular Weight: 167.16

GRADE & PURITY ≥97%

Synonyms

CL9275 | MFCD08275452 | SY120060 | A840102 | 4-METHYL-2-NITROBENZYLALCOHOL | 4-methyl-2-nitro benzyl alcohol | 2-Nitro-4-methylbenzyl alcohol | FT-0695634 | Z1198176995 | 4-Methyl-2-nitrobenzyl alcohol | SCHEMBL95377 | (4-methyl-2-nitro-phenyl)methanol;(2

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

CL9275 | MFCD08275452 | SY120060 | A840102 | 4-METHYL-2-NITROBENZYLALCOHOL | 4-methyl-2-nitro benzyl alcohol | 2-Nitro-4-methylbenzyl alcohol | FT-0695634 | Z1198176995 | 4-Methyl-2-nitrobenzyl alcohol | SCHEMBL95377 | (4-methyl-2-nitro-phenyl)methanol;(2

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504771221
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771221
• Canonical Smiles: CC1=CC(=C(C=C1)CO)[N+](=O)[O-]
• IUPAC Name: (4-methyl-2-nitrophenyl)methanol
• InChIKey: QNJCSIZDJFUHBA-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4,10H,5H2,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)CO)[N+](=O)[O-]
• Molecular Weight: 167.16
• Reaxy-Rn: 3031140
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3031140&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Benzyl alcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Benzyl alcohol - 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 - Alcohol - Organic salt - Organic zwitterion - Aromatic alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 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

Chemical and Physical Properties

• Molecular Weight: 167.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• 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: 166.000
• 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