(5-Chloro-2-methyl-3-nitrophenyl)methanol - ≥98% , CAS No.1613329-98-8

CAS: 1613329-98-8 Cat. No.: C932589 Molecular Weight: 201.61 PubChem CID: 90209431

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1[N+](=O)[O-])Cl)CO
• IUPAC Name: (5-chloro-2-methyl-3-nitrophenyl)methanol
• InChIKey: IHPWWVPOLYUYMG-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO3/c1-5-6(4-11)2-7(9)3-8(5)10(12)13/h2-3,11H,4H2,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])Cl)CO
• PubChem CID: 90209431
• Molecular Weight: 201.61

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 Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organonitrogen compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrotoluene - Nitrobenzene - Nitroaromatic compound - Benzyl alcohol - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Primary alcohol - Organohalogen compound - Aromatic alcohol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - 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: 201.610 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 201.019 Da
• Monoisotopic Mass: 201.019 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 194.000
• 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