2-ethynyl-1,4-dimethylbenzene

• ChemBase ID: 141778
• Molecular Formular: C10H10
• Molecular Mass: 130.1864
• Monoisotopic Mass: 130.07825032
• SMILES: Cc1ccc(c(c1)C#C)C
• Canonical SMILES: C#Cc1cc(C)ccc1C
• InChI: InChI=1S/C10H10/c1-4-10-7-8(2)5-6-9(10)3/h1,5-7H,2-3H3
• InChIKey: UNUIVBVNLZPXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-1,4-dimethylbenzene
• IUPAC Traditional name: 2-ethynyl-1,4-dimethylbenzene
• Synonyms: 2-Ethynyl-1,4-dimethylbenzene; 2-乙炔-1,4-二甲基苯

Database IDs

• CAS Number: 74331-70-7
• MDL Number: MFCD05664209
• PubChem SID: 162236012; 24874188
• PubChem CID: 15312288

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.150924
• LogD (pH = 7.4): 3.150924
• Log P: 3.150924
• Molar Refractivity: 41.3127 cm^3
• Polarizability: 16.496544 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-194 °C(lit.)
• Flash Point: -13 °C; 8.6 °F
• Density: 0.914 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5410(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-41
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H318
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: HC≡CC6H3(CH3)2

DETAILS

Sigma Aldrich - 521116

Packaging
1 g in glass bottle