4-Aminophenol-d₇ - ≥98 atom% D , CAS No.285132-88-9

CAS: 285132-88-9 Cat. No.: A471985 Molecular Weight: 116.17 EC Number: 693-199-4

GRADE & PURITY ≥98 atom% D

Synonyms

SCHEMBL3360386 | 4-(~2~H_2_)Amino(O-~2~H_5_)phenol | 4-Aminophenol-d7, analytical standard | 4-Aminophenol-d7 | 4-(Amino-d2)phen-2,3,5,6-d4-ol | DTXSID10584008 | N,N,2,3,5,6-hexadeuterio-4-deuteriooxyaniline | D98847 | 4-Aminophenol-d7, 98 atom % D | J-01

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL3360386 | 4-(~2~H_2_)Amino(O-~2~H_5_)phenol | 4-Aminophenol-d7, analytical standard | 4-Aminophenol-d7 | 4-(Amino-d2)phen-2, 3, 5, 6-d4-ol | DTXSID10584008 | N, N, 2, 3, 5, 6-hexadeuterio-4-deuteriooxyaniline | D98847 | 4-Aminophenol-d7, 98 atom % D | J-01

Specifications & Purity

≥98 atom% D

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥98 atom% D

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N)O
• IUPAC Name: N,N,2,3,5,6-hexadeuterio-4-deuteriooxyaniline
• InChIKey: PLIKAWJENQZMHA-ZZLZVNDKSA-N
• INCHI: 1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2/i1D,2D,3D,4D/hD3
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1N([2H])[2H])[2H])[2H])O[2H])[2H]
• UN Number: 2512
• Molecular Weight: 116.17
• Reaxy-Rn: 385836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Benzene and substituted derivatives Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• 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): 383.0 °F - closed cup
• Flash Point(°C): 195 °C - closed cup
• Melt Point(°C): 188-190℃ (lit.)
• Molecular Weight: 116.170 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.097 Da
• Monoisotopic Mass: 116.097 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 66.900
• Isotope Atom Count: 7
• 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