2,5-dimethylthiophene

• ChemBase ID: 8478
• Molecular Formular: C6H8S
• Molecular Mass: 112.19272
• Monoisotopic Mass: 112.03467126
• SMILES: c1cc(sc1C)C
• Canonical SMILES: Cc1ccc(s1)C
• InChI: InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
• InChIKey: GWQOOADXMVQEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylthiophene
• IUPAC Traditional name: 2,5-dimethylthiophene
• Synonyms: 2,5-Dimethylthiophene; 2,5-Dimethylthiophene; 2,5-二甲基噻吩

Database IDs

• CAS Number: 638-02-8
• EC Number: 211-313-9
• MDL Number: MFCD00005452
• Beilstein Number: 106450
• PubChem SID: 24901914; 24893564; 160971785
• PubChem CID: 12514
• Flavis Number: 15.064

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0454094
• LogD (pH = 7.4): 3.0454094
• Log P: 3.0454094
• Molar Refractivity: 33.2764 cm^3
• Polarizability: 12.495921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -63°C
• Boiling Point: 134 °C/740 mmHg(lit.); 134°C/740mm; 134-136°C; 136-137°C
• Flash Point: 24 °C; 24°C; 24°C(75°F); 75.2 °F
• Density: 0.984; 0.985; 0.985 g/mL at 25 °C(lit.)
• Refractive Index: 1.512; 1.5120; n20/D 1.512(lit.)

Safety Information

• Storage Warning: Flammable; STENCH, FLAMMABLE
• European Hazard Symbols: X
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-20
• Safety Statements: 23-24/25; 23-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H332
• GHS Precautionary statements: P210-P261-P280F
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%; 98.5%; 98+%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C6H8S

DETAILS

Sigma Aldrich - W515507

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - D188603

Packaging
25, 100 g in glass bottle