2-Chlorophenol-3,4,5,6-d₄ - ≥98 atom% D , CAS No.93951-73-6

CAS: 93951-73-6 Cat. No.: C472059 Summenformel: ClC₆D₄OH Molekulargewicht: 132.58 EG-Nummer: 687-181-5

GRADE & PURITY ≥98 atom% D

Synonyms

2-Chlorophenol D4 (3,4,5,6 D4) 100 microg/mL in Acetone | 2-chlorophenol-d4 | D98026 | Phen-2,3,4,5-d4-ol, 6-chloro- | 2-Chlorophenol D4 (3,4,5,6 D4) 1000 microg/mL in Methanol | Phen-2,3,4,5-d4-ol, 6-chloro- (9CI); 2-Chlorophenol D4; 2-Chlorophenol (ring

Storage

Room temperature

Specifications

Synonyme

2-Chlorophenol D4 (3,4,5,6 D4) 100 microg/mL in Acetone | 2-chlorophenol-d4 | D98026 | Phen-2,3,4,5-d4-ol, 6-chloro- | 2-Chlorophenol D4 (3,4,5,6 D4) 1000 microg/mL in Methanol | Phen-2,3,4,5-d4-ol, 6-chloro- (9CI); 2-Chlorophenol D4; 2-Chlorophenol (ring

Spezifikationen & Reinheit

≥98 atom% D

Storage

Room temperature

Reinheit

≥98 atom% D

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C(=C1)O)Cl

IUPAC Name

2-chloro-3,4,5,6-tetradeuteriophenol

InChIKey

ISPYQTSUDJAMAB-RHQRLBAQSA-N

INCHI

1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H/i1D,2D,3D,4D

Isomere SMILES

[2H]C1=C(C(=C(C(=C1[2H])O)Cl)[2H])[2H]

UN-Nummer

2021

Molekulargewicht

132.58

Reaxy-Rn

1905114

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905114&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenols
      • Subclass Halophenols
        • Ebene5 Chlorophenols
          • Ebene6 O-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: O-chlorophenols
• Alternative Parents: Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of the benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Brechungsindex: n20/D 1.558 (lit.)
• Flammpunkt (°F): 147.2 °F - closed cup
• Flammpunkt (°C): 64 °C - closed cup
• Siedepunkt (°C): 175-176℃ (lit.)
• Schmelzpunkt (°C): 8℃ (lit.)
• Molekulargewicht: 132.580 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 132.028 Da
• Monoisotopic Mass: 132.028 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.900
• 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