3-ethynylthiophene

• ChemBase ID: 88504
• Molecular Formular: C6H4S
• Molecular Mass: 108.16096
• Monoisotopic Mass: 108.00337113
• SMILES: s1cc(cc1)C#C
• Canonical SMILES: C#Cc1cscc1
• InChI: InChI=1S/C6H4S/c1-2-6-3-4-7-5-6/h1,3-5H
• InChIKey: MJHLPKWONJUCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylthiophene
• IUPAC Traditional name: 3-ethynylthiophene
• Synonyms: (Thien-3-yl)acetylene; 3-Ethynylthiophene; 3-Ethynylthiophene; 3-乙炔基噻吩

Database IDs

• CAS Number: 67237-53-0
• MDL Number: MFCD04039973
• PubChem SID: 24880952; 162075450
• PubChem CID: 3548422

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.904523
• LogD (pH = 7.4): 1.904523
• Log P: 1.904523
• Molar Refractivity: 28.3361 cm^3
• Polarizability: 11.546082 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-153 °C(lit.); 152-153°C; 152-153°C
• Flash Point: 114.8 °F; 46 °C; 46.1°C; 46°C(115°F)
• Density: 1.098; 1.098 g/mL at 25 °C(lit.)
• Refractive Index: 1.5800; n20/D 1.5800(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Corrosive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-37/38-41
• Safety Statements: 16-26-39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H318-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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 3

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C6H4S

DETAILS

Sigma Aldrich - 578797

Packaging
1, 5 g in glass bottle