3-Nitro-4-hydroxyethylaminotoluene - ≥98% , CAS No.100418-33-5

CAS: 100418-33-5 Cat. No.: N178700 Formula: C₉H₁₂N₂O₃ Molecular Weight: 196.2 EC Number: 620-681-3

GRADE & PURITY ≥98%

Synonyms

Ethanol, 2-[(4-methyl-2-nitrophenyl)amino]- | HYDROXYETHYL-2-NITRO-P-TOLUIDINE [INCI] | N-(2-Hydroxyethyl) 4-methyl-2-nitroaniline | N-(beta-Hydroxyethyl)-2-nitro-p-toluidine | 2-(4-Methyl-2-nitrophenylamino)ethanol | AKOS009357247 | AS-13568 | KL22OLP94K

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethanol, 2-[(4-methyl-2-nitrophenyl)amino]- | HYDROXYETHYL-2-NITRO-P-TOLUIDINE [INCI] | N-(2-Hydroxyethyl) 4-methyl-2-nitroaniline | N-(beta-Hydroxyethyl)-2-nitro-p-toluidine | 2-(4-Methyl-2-nitrophenylamino)ethanol | AKOS009357247 | AS-13568 | KL22OLP94K

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196545
• Canonical Smiles: CC1=CC(=C(C=C1)NCCO)[N+](=O)[O-]
• IUPAC Name: 2-(4-methyl-2-nitroanilino)ethanol
• InChIKey: SCZQUWZLEIYDBD-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O3/c1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)NCCO)[N+](=O)[O-]
• Molecular Weight: 196.2
• Reaxy-Rn: 3530779
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3530779&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 Phenylalkylamines Nitroaromatic compounds Aniline and substituted anilines Aminotoluenes Secondary alkylarylamines 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Aminotoluene - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Toluene - 1,2-aminoalcohol - C-nitro compound - Organic nitro compound - Alkanolamine - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Amine - 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: 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: 196.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.085 Da
• Monoisotopic Mass: 196.085 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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