4-methylthiophene-2-carbonyl chloride

• ChemBase ID: 77274
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: s1c(cc(c1)C)C(=O)Cl
• Canonical SMILES: Cc1cc(sc1)C(=O)Cl
• InChI: InChI=1S/C6H5ClOS/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3
• InChIKey: LUEKBBMZPLXIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylthiophene-2-carbonyl chloride
• IUPAC Traditional name: 4-methylthiophene-2-carbonyl chloride
• Synonyms: 2-(Chlorocarbonyl)-4-methylthiophene; 4-Methylthiophene-2-carbonyl chloride; 4-Methylthiophene-2-carbonyl chloride; 4-甲基噻吩-2-羰基氯

Database IDs

• CAS Number: 32990-47-9
• MDL Number: MFCD02258421
• PubChem SID: 24883686; 162042147
• PubChem CID: 2795525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.590461
• LogD (pH = 7.4): 2.590461
• Log P: 2.590461
• Molar Refractivity: 39.1038 cm^3
• Polarizability: 14.58519 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C/18mm
• Density: 1.2873; 1.2873 g/mL at 25 °C(lit.)
• Refractive Index: 1.581; n20/D 1.581(lit.)
• Partition Coefficient: 1.707

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H5ClOS

DETAILS

Sigma Aldrich - 652040

Packaging
5, 25 g in glass bottle