2-chloro-3-methylthiophene

• ChemBase ID: 14993
• Molecular Formular: C5H5ClS
• Molecular Mass: 132.6112
• Monoisotopic Mass: 131.98004884
• SMILES: c1c(c(sc1)Cl)C
• Canonical SMILES: Cc1ccsc1Cl
• InChI: InChI=1S/C5H5ClS/c1-4-2-3-7-5(4)6/h2-3H,1H3
• InChIKey: KQFADYXPELMVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methylthiophene
• IUPAC Traditional name: 2-chloro-3-methylthiophene
• Synonyms: 2-Chloro-3-methylthiophene; 2-Chloro-3-methylthiophene; 2-氯-3-甲基噻吩

Database IDs

• CAS Number: 14345-97-2
• EC Number: 238-296-0
• MDL Number: MFCD00130083
• PubChem SID: 24883607; 160978300
• PubChem CID: 84365

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.03715
• LogD (pH = 7.4): 3.03715
• Log P: 3.03715
• Molar Refractivity: 32.1697 cm^3
• Polarizability: 12.683414 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147-149 °C(lit.); 147-149°C; 147-149°C
• Flash Point: 114.8 °F; 46 °C; 46°C; 46°C(115°F)
• Density: 1.211; 1.211 g/mL at 25 °C(lit.)
• Refractive Index: 1.54; 1.5400; n20/D 1.5400(lit.)

Safety Information

• Storage Warning: Flammable/Harmful; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 10-22-41
• Safety Statements: 16-26-39; 9-23-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H318; H301-H311-H332-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P361-P405-P501A; 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: 97%; 98%
• Empirical Formula (Hill Notation): C5H5ClS

DETAILS

Sigma Aldrich - 648760

Packaging
1, 5 g in glass bottle