1-ethynyl-4-methylbenzene

• ChemBase ID: 74192
• Molecular Formular: C9H8
• Molecular Mass: 116.15982
• Monoisotopic Mass: 116.06260026
• SMILES: Cc1ccc(cc1)C#C
• Canonical SMILES: C#Cc1ccc(cc1)C
• InChI: InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
• InChIKey: KSZVOXHGCKKOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-methylbenzene
• IUPAC Traditional name: 1-ethynyl-4-methylbenzene
• Synonyms: 4-Ethynyltoluene; 1-ethynyl-4-methylbenzene; 4-Ethynyltoluene; 4-Ethynyltoluene; 1-Ethynyl-4-methylbenzene; 4-Methylphenylacetylene; 4-Methylphenylacetylene; p-Tolylacetylene; 1-Ethynyl-4-methyl-benzene; 4-甲苯基乙炔; 4-乙炔基甲苯; 对甲苯基乙炔

Database IDs

• CAS Number: 7783-49-5; 766-97-2
• MDL Number: MFCD00008571
• Beilstein Number: 969653
• PubChem SID: 162039111; 24852404
• PubChem CID: 13018

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6375024
• LogD (pH = 7.4): 2.6375024
• Log P: 2.6375024
• Molar Refractivity: 36.2715 cm^3
• Polarizability: 14.731844 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23°C; ca 21°C
• Boiling Point: 168-170 °C(lit.); 168-170°C; 168-170°C
• Flash Point: 120.2 °F; 49 °C; 49°C; 49°C(120°F)
• Density: 0.916; 0.916 g/mL at 25 °C(lit.)
• Refractive Index: 0.916; 1.5470; n20/D 1.547(lit.)
• Hydrophobicity(logP): 2.911

Safety Information

• Storage Warning: Flammable/Irritant/Lachrymatory/Keep Cold
• RTECS: XT2570000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-36/37-65
• Safety Statements: 16-26-27-36/37/39; 23-26-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H304-H226-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P301+P330+P331-P315
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3C6H4C≡CH

DETAILS

Sigma Aldrich - 206504

Packaging
5 g in ampule