Phenoxyacetyl Chloride - ≥98%(GC) , CAS No.701-99-5

CAS: 701-99-5 Cat. No.: P160117 Molecular Weight: 170.59 Beilstein Registry Number: 607585 EC Number: 211-862-4 PubChem CID: 69703

GRADE & PURITY ≥98%(GC)

Synonyms

2-phenoxyacetyl chloride | Acetyl chloride, 2-phenoxy- | F2190-0093 | EN300-20022 | NS65CKB849 | Acetyl chloride, phenoxy- | EINECS 211-862-4 | 2-phenoxyacetylchloride | DTXSID1061029 | E78941 | FT-0632844 | MFCD00000726 | AKOS000104374 | phenoxylacetylch

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-phenoxyacetyl chloride | Acetyl chloride, 2-phenoxy- | F2190-0093 | EN300-20022 | NS65CKB849 | Acetyl chloride, phenoxy- | EINECS 211-862-4 | 2-phenoxyacetylchloride | DTXSID1061029 | E78941 | FT-0632844 | MFCD00000726 | AKOS000104374 | phenoxylacetylch

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504754430
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754430
• Canonical Smiles: C1=CC=C(C=C1)OCC(=O)Cl
• IUPAC Name: 2-phenoxyacetyl chloride
• InChIKey: PKUPAJQAJXVUEK-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2
• Isomeric SMILES: C1=CC=C(C=C1)OCC(=O)Cl
• WGK Germany: 3
• PubChem CID: 69703
• Molecular Weight: 170.59
• Beilstein: 607585
• Reaxy-Rn: 607585

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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

Chemical and Physical Properties

• Solubility: Reacts with water.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.5320 to 1.5390
• Flash Point(°F): 108°C
• Flash Point(°C): 108°C
• Boil Point(°C): 226°C
• Molecular Weight: 170.590 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 170.013 Da
• Monoisotopic Mass: 170.013 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 130.000
• 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