Phen-2,3,5,6-d4-ol, 4-nitro- - ≥98 atom% D,≥98% , CAS No.93951-79-2

CAS: 93951-79-2 Cat. No.: P1024372 Molecular Weight: 143.13 EC Number: 687-182-0 PubChem CID: 15554730

GRADE & PURITY ≥98 atom% D,≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Room temperature

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])O
• IUPAC Name: 2,3,5,6-tetradeuterio-4-nitrophenol
• InChIKey: BTJIUGUIPKRLHP-RHQRLBAQSA-N
• INCHI: 1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/i1D,2D,3D,4D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[N+](=O)[O-])[2H])[2H])O)[2H]
• PubChem CID: 15554730
• UN Number: 1663
• Molecular Weight: 143.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Flash Point(°F): 336.2 °F - closed cup
• Flash Point(°C): 169.00 °C - closed cup
• Melt Point(°C): 113-115℃ (lit.)
• Molecular Weight: 143.130 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 143.052 Da
• Monoisotopic Mass: 143.052 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 123.000
• Isotope Atom Count: 4
• 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