1-ethynyl-2,4,5-trimethylbenzene

• ChemBase ID: 140029
• Molecular Formular: C11H12
• Molecular Mass: 144.21298
• Monoisotopic Mass: 144.09390038
• SMILES: Cc1cc(c(cc1C)C#C)C
• Canonical SMILES: C#Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C11H12/c1-5-11-7-9(3)8(2)6-10(11)4/h1,6-7H,2-4H3
• InChIKey: FXHLQHXVJWYAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2,4,5-trimethylbenzene
• IUPAC Traditional name: 1-ethynyl-2,4,5-trimethylbenzene
• Synonyms: 1-Ethynyl-2,4,5-trimethylbenzene; 1-乙炔-2,4,5-三甲基苯

Database IDs

• CAS Number: 351002-92-1
• MDL Number: MFCD05865154
• PubChem SID: 24874189; 162234274
• PubChem CID: 16213795

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6643453
• LogD (pH = 7.4): 3.6643453
• Log P: 3.6643453
• Molar Refractivity: 46.3539 cm^3
• Polarizability: 18.260408 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: HC≡CC6H2(CH3)3

DETAILS

Sigma Aldrich - 521132

Packaging
1 g in glass bottle