Phenyl chloroformate - ≥98% , CAS No.1885-14-9

CAS: 1885-14-9 Cat. No.: P106536 Molecular Weight: 156.57 Beilstein Registry Number: 606778 EC Number: 217-547-8

GRADE & PURITY ≥98%

Synonyms

Carbonochloridic acid, phenyl ester | Phenyl chloroformat | PHENYL CHLOROFORMATE | chloroformic acid-phenyl ester | NCGC00357059-01 | Tox21_303763 | ClCO2Ph | NSC210946 | NSC-210946 | PHENYLCHLOROFORMIC ACID | BCP14449 | DTXSID9044403 | BBL011406 | Carbon

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

Carbonochloridic acid, phenyl ester | Phenyl chloroformat | PHENYL CHLOROFORMATE | chloroformic acid-phenyl ester | NCGC00357059-01 | Tox21_303763 | ClCO2Ph | NSC210946 | NSC-210946 | PHENYLCHLOROFORMIC ACID | BCP14449 | DTXSID9044403 | BBL011406 | Carbon

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC(=O)Cl
• IUPAC Name: phenyl carbonochloridate
• InChIKey: AHWALFGBDFAJAI-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)OC(=O)Cl
• WGK Germany: 3
• RTECS: FG3850000
• UN Number: 2746
• Packing Group: II
• Molecular Weight: 156.57
• Beilstein: 606778
• Reaxy-Rn: 606778
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606778&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: Organic carbonic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Carbonic acid derivative - 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 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

• Solubility: Miscible with N,N-dimethylformamide.
• Sensitivity: Moisture sensitive,heat sensitive
• Refractive Index: 1.51-1.512
• Flash Point(°F): 80℃
• Flash Point(°C): 80℃
• Boil Point(°C): 74-75 °C/13 mmHg
• Melt Point(°C): -28°C
• Molecular Weight: 156.560 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 155.998 Da
• Monoisotopic Mass: 155.998 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 119.000
• 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

References

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