(2-chloroethynyl)benzene

• ChemBase ID: 143451
• Molecular Formular: C8H5Cl
• Molecular Mass: 136.5783
• Monoisotopic Mass: 136.00797784
• SMILES: c1ccc(cc1)C#CCl
• Canonical SMILES: ClC#Cc1ccccc1
• InChI: InChI=1S/C8H5Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H
• InChIKey: GDWZLADUGAKASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloroethynyl)benzene
• IUPAC Traditional name: (2-chloroethynyl)benzene
• Synonyms: 1-Chloro-2-phenylacetylene; 1-Chloro-2-phenylethyne; Phenylethynyl chloride; (Chloroethynyl)benzene

Database IDs

• CAS Number: 1483-82-5
• MDL Number: MFCD17013535
• Beilstein Number: 1856338
• PubChem SID: 162237670
• PubChem CID: 137029

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6513
• LogD (pH = 7.4): 2.6513
• Log P: 2.6513
• Molar Refractivity: 35.7836 cm^3
• Polarizability: 14.736936 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 158 °F; 70 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C8H5Cl

DETAILS

Sigma Aldrich - 728241

Packaging
500 mg in glass bottle