Bis(2,6-dimethylphenyl) Chlorophosphate - ≥93% , CAS No.81639-99-8

CAS: 81639-99-8 Cat. No.: B152429 Molecular Weight: 324.74 EC Number: 678-046-1

GRADE & PURITY ≥93%

Synonyms

DTXSID40432902 | Chlorophosphoric Acid Bis(2,6-dimethylphenyl) Ester | B1922 | bis(2,6-dimethylphenyl) phosphorochloridate | SCHEMBL1486673 | 2-[chloro-(2,6-dimethylphenoxy)phosphoryl]oxy-1,3-dimethylbenzene | Bis(2,6-dimethylphenyl)phosphoryl Chloride |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID40432902 | Chlorophosphoric Acid Bis(2, 6-dimethylphenyl) Ester | B1922 | bis(2, 6-dimethylphenyl) phosphorochloridate | SCHEMBL1486673 | 2-[chloro-(2, 6-dimethylphenoxy)phosphoryl]oxy-1, 3-dimethylbenzene | Bis(2, 6-dimethylphenyl)phosphoryl Chloride |

Specifications & Purity

≥93%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥93%

Names and Identifiers

• Pubchem Sid: 504765099
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765099
• Canonical Smiles: CC1=C(C(=CC=C1)C)OP(=O)(OC2=C(C=CC=C2C)C)Cl
• IUPAC Name: 2-[chloro-(2,6-dimethylphenoxy)phosphoryl]oxy-1,3-dimethylbenzene
• InChIKey: WXCXJSOCIOHPLT-UHFFFAOYSA-N
• INCHI: 1S/C16H18ClO3P/c1-11-7-5-8-12(2)15(11)19-21(17,18)20-16-13(3)9-6-10-14(16)4/h5-10H,1-4H3
• Isomeric SMILES: CC1=C(C(=CC=C1)C)OP(=O)(OC2=C(C=CC=C2C)C)Cl
• Molecular Weight: 324.74
• Reaxy-Rn: 4817598
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4817598&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxy compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: m-Xylenes Phosphate esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - M-xylene - Xylene - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy 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: Moisture Sensitive
• Boil Point(°C): 219°C/7mmHg(lit.)
• Melt Point(°C): 52 °C
• Molecular Weight: 324.740 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 324.068 Da
• Monoisotopic Mass: 324.068 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 338.000
• 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