2-methylthiophene

• ChemBase ID: 8378
• Molecular Formular: C5H6S
• Molecular Mass: 98.16614
• Monoisotopic Mass: 98.01902119
• SMILES: c1(cccs1)C
• Canonical SMILES: Cc1cccs1
• InChI: InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
• InChIKey: XQQBUAPQHNYYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiophene
• IUPAC Traditional name: 2-methylthiophene
• Synonyms: 2-Methylthiophene; 2-Methylthiophene; 2-甲基噻吩

Database IDs

• CAS Number: 554-14-3
• EC Number: 209-063-0
• MDL Number: MFCD00005451
• Beilstein Number: 103734
• PubChem SID: 24885915; 24897255; 160971685
• PubChem CID: 11126

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3995485
• LogD (pH = 7.4): 2.3995485
• Log P: 2.3995485
• Molar Refractivity: 28.2201 cm^3
• Polarizability: 10.73447 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(lit.); -63°C
• Boiling Point: 112-114°C; 113 °C(lit.); 113°C
• Flash Point: 15 °C; 59 °F; 7°C(44°F)
• Density: 1.014; 1.014 g/mL at 25 °C(lit.); 1.017
• Refractive Index: 1.5200; n20/D 1.52(lit.); n20/D 1.520
• Vapor Pressure: 47.6 mmHg ( 37.7 °C)

Safety Information

• Storage Warning: Highly Flammable; STENCH, FLAMMABLE
• RTECS: XM9625000
• European Hazard Symbols: Flammable (F); X
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-20
• Safety Statements: 16-29-33-36
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H332
• GHS Precautionary statements: P210; P210-P241-P261-P303+P361+P353-P403+P235-P501A
• 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: 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H6S

DETAILS

MP Biomedicals - 05206856

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M84208

Packaging
25, 100 g in glass bottle