1-chloro-3-ethynylbenzene

• ChemBase ID: 69904
• Molecular Formular: C8H5Cl
• Molecular Mass: 136.5783
• Monoisotopic Mass: 136.00797784
• SMILES: C(#C)c1cc(ccc1)Cl
• Canonical SMILES: C#Cc1cccc(c1)Cl
• InChI: InChI=1S/C8H5Cl/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
• InChIKey: GRBJPHPMYOUMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-ethynylbenzene
• IUPAC Traditional name: 1-chloro-3-ethynylbenzene
• Synonyms: 1-Chloro-3-ethynylbenzene; 3-Chlorophenylacetylene 99%; 3-Chlorophenyl acetylene; 3-Chloro-1-ethynylbenzene; 1-Chloro-3-ethynyl-benzene; 3-氯-1-乙炔基苯

Database IDs

• CAS Number: 766-83-6
• MDL Number: MFCD03839984
• PubChem SID: 24882161; 162035629
• PubChem CID: 123086

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: 14.765339 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178-179 °C(lit.); 178-179°C
• Flash Point: 143.6 °F; 62 °C; 62.78°C
• Density: 1.109; 1.109 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5640(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClC6H4≡CH

DETAILS

Sigma Aldrich - 630268

Packaging
1, 5 g in glass bottle