1-chloro-2-ethynylbenzene

• ChemBase ID: 68167
• Molecular Formular: C8H5Cl
• Molecular Mass: 136.5783
• Monoisotopic Mass: 136.00797784
• SMILES: C(#C)c1c(cccc1)Cl
• Canonical SMILES: C#Cc1ccccc1Cl
• InChI: InChI=1S/C8H5Cl/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
• InChIKey: DGLHLIWXYSGYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-ethynylbenzene
• IUPAC Traditional name: 1-chloro-2-ethynylbenzene
• Synonyms: 1-Chloro-2-ethynylbenzene; 1-Chloro-2-ethynyl-benzene; (2-Chlorophenyl)ethyne; 2-Chlorophenylacetylene; (2-Chlorophenyl)acetylene; 1-Chloro-2-ethynylbenzene; 2'-Chlorophenylacetylene; 1-Chloro-2-ethynylbenzene; 2-Chlorophenylacetylene 98%; 2-Chlorophenylacetylene; 1-Chloro-2-ethynyl-benzene; (2-氯苯基)乙炔; 1-氯-2-乙炔基苯; 2-氯苯乙炔

Database IDs

• CAS Number: 873-31-4
• MDL Number: MFCD00269951
• PubChem SID: 162033899; 24870265
• PubChem CID: 585995

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7281258
• LogD (pH = 7.4): 2.7281258
• Log P: 2.7281258
• Molar Refractivity: 36.0351 cm^3
• Polarizability: 14.776158 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hexane
• Apperance: Colourless Liquid
• Boiling Point: 64-65°C/15mm; 82 °C/12 mmHg(lit.); 82°C/12mm; 82°C/12mm
• Flash Point: 158 °F; 70 °C; 70°C; 70°C(158°F)
• Density: 1.125; 1.125 g/mL at 25 °C(lit.)
• Refractive Index: 1.5710; n20/D 1.5710(lit.)

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer
• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H4C≡CH

DETAILS

Sigma Aldrich - 465305

Packaging
1, 5 g in glass bottle