3-methylthiophene-2-carbonyl chloride

• ChemBase ID: 14992
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: c1c(c(sc1)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1sccc1C
• InChI: InChI=1S/C6H5ClOS/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3
• InChIKey: AJSVPEVDFBYRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-methylthiophene-2-carbonyl chloride
• Synonyms: 3-Methylthiophene-2-carbonyl chloride; 3-Methylthiophene-2-carbonyl chloride; 3-甲基噻吩-2-羰基氯

Database IDs

• CAS Number: 61341-26-2
• EC Number: 000-000-0
• MDL Number: MFCD00130091
• Beilstein Number: 116181
• PubChem SID: 160978299; 24884066
• PubChem CID: 2737605

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: 14.584991 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216-22-°C; 216-220 °C; 216-220°C; 216-220°C
• Flash Point: 108 °C; 108°C; 226.4 °F
• Density: 1.314; 1.314 g/mL at 25 °C(lit.)
• Refractive Index: 1.5820; n20/D 1.586(lit.)

Safety Information

• Storage Warning: Corrosive/Store under inert gas; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5ClOS

DETAILS

Sigma Aldrich - 654809

Packaging
5, 25 g in glass bottle