1-ethynyl-3-methylbenzene

• ChemBase ID: 87761
• Molecular Formular: C9H8
• Molecular Mass: 116.15982
• Monoisotopic Mass: 116.06260026
• SMILES: C#Cc1cc(ccc1)C
• Canonical SMILES: C#Cc1cccc(c1)C
• InChI: InChI=1S/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3
• InChIKey: RENYIDZOAFFNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-3-methylbenzene
• IUPAC Traditional name: 1-ethynyl-3-methylbenzene
• Synonyms: 3-Ethynyltoluene; 1-Ethynyl-3-methylbenzene; 3-Methylphenylacetylene; 3-Ethynyltoluene; 3-Methylphenylacetylene; m-Tolylacetylene; 1-Ethynyl-3-methyl-benzene; 3-乙炔基甲苯; 间甲苯乙炔

Database IDs

• CAS Number: 766-82-5
• MDL Number: MFCD01318174
• Beilstein Number: 2038007
• PubChem SID: 24874190; 162074801
• PubChem CID: 136600

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: 14.732392 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-175 °C(lit.); 170-175°C; 170-175°C
• Flash Point: 25 °C; 25°C; 50°C(122°F); 77 °F
• Density: 0.9; 0.900; 0.900 g/mL at 25 °C(lit.)
• Refractive Index: 1.5440; n20/D 1.5440(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38-65; 10-36/37-65
• Safety Statements: 16-26-36; 23-26-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H304-H315-H319-H335; H304-H226-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338-P331; 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 1993 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: Ch3C6H4C≡CH

DETAILS

Sigma Aldrich - 521140

Packaging
1, 5 g in glass bottle