(4-Amino-2-nitrophenyl)methanol - ≥96% , CAS No.22996-17-4

CAS: 22996-17-4 Cat. No.: A303134 Molecular Weight: 168.15 EC Number: 192-987-0

GRADE & PURITY ≥96%

Synonyms

CCRIS 2683 | BRN 3049866 | SCHEMBL8744287 | (4-amino-2-nitrophenyl)methanol | E76482 | 4-Amino-2-nitrobenzyl alcohol | LCZC2575 | DTXSID70177536 | Z1255461732 | BS-50656 | Benzenemethanol, 4-amino-2-nitro- | BENZYL ALCOHOL, 4-AMINO-2-NITRO- | EN300-302004

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

CCRIS 2683 | BRN 3049866 | SCHEMBL8744287 | (4-amino-2-nitrophenyl)methanol | E76482 | 4-Amino-2-nitrobenzyl alcohol | LCZC2575 | DTXSID70177536 | Z1255461732 | BS-50656 | Benzenemethanol, 4-amino-2-nitro- | BENZYL ALCOHOL, 4-AMINO-2-NITRO- | EN300-302004

Specifications & Purity

≥96%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488183179
• Canonical Smiles: C1=CC(=C(C=C1N)[N+](=O)[O-])CO
• IUPAC Name: (4-amino-2-nitrophenyl)methanol
• InChIKey: LYFKDORDJDVFOZ-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4,8H2
• Isomeric SMILES: C1=CC(=C(C=C1N)[N+](=O)[O-])CO
• Molecular Weight: 168.15
• Reaxy-Rn: 3049866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3049866&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: Nitroaromatic compounds Benzyl alcohols Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzyl alcohol - Nitroaromatic compound - Aniline or substituted anilines - 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 - Hydrocarbon derivative - Organic zwitterion - Aromatic alcohol - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - 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

• Sensitivity: light sensitive
• Flash Point(°C): 187.5°C
• Boil Point(°C): 386.4°C at 760 mmHg
• Molecular Weight: 168.150 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 168.053 Da
• Monoisotopic Mass: 168.053 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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