1-ethyl-4-ethynylbenzene

• ChemBase ID: 69433
• Molecular Formular: C10H10
• Molecular Mass: 130.1864
• Monoisotopic Mass: 130.07825032
• SMILES: C(#C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C#C
• InChI: InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3
• InChIKey: ZNTJVJSUNSUMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-ethynylbenzene
• IUPAC Traditional name: 1-ethyl-4-ethynylbenzene
• Synonyms: 1-Ethyl-4-ethynylbenzene; 1-Ethyl-4-ethynylbenzene; 4-Ethylphenylacetylene 97%; 1-ethyl-4-eth-1-ynylbenzene; 4-Ethylphenylacetylene; 4-Ethylphenylacetylene; 4-乙基苯乙炔

Database IDs

• CAS Number: 40307-11-7
• MDL Number: MFCD00173887
• PubChem SID: 24879780; 162035159
• PubChem CID: 142425

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.082071
• LogD (pH = 7.4): 3.082071
• Log P: 3.082071
• Molar Refractivity: 40.8725 cm^3
• Polarizability: 16.577665 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192°C; 30 °C/0.05 mmHg(lit.); 30°C/0.05mm
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(160°F)
• Density: 0.93; 0.930; 0.930 g/mL at 25 °C(lit.)
• Refractive Index: 1.5420; n20/D 1.5420(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Lachrymatory/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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%; 98%; 99%
• Linear Formula: CH3CH2C6H4C≡CH

DETAILS

Sigma Aldrich - 558893

Packaging
5 g in glass bottle