dimethyl-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 19201
• Molecular Formular: C5H6ClNO2S2
• Molecular Mass: 211.68964
• Monoisotopic Mass: 210.95284812
• SMILES: c1(S(=O)(=O)Cl)sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C5H6ClNO2S2/c1-3-5(11(6,8)9)10-4(2)7-3/h1-2H3
• InChIKey: GFFJSTHQILQFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: dimethyl-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2,4-Dimethyl-1,3-thiazole-5-sulfonylchloride; 2,4-Dimethylthiazole-5-sulfonyl chloride; 2,4-dimethyl-1,3-thiazole-5-sulfonyl chloride; 2,4-Dimethyl-1,3-thiazole-5-sulphonyl chloride; 2,4-Dimethyl-thiazole-5-sulfonyl chloride; 2,4-二甲基噻唑-5-磺酰氯

Database IDs

• CAS Number: 80466-80-4
• MDL Number: MFCD00052746
• PubChem SID: 160982508
• PubChem CID: 2776248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9987705
• LogD (pH = 7.4): 0.99877244
• Log P: 0.9987725
• Molar Refractivity: 43.6527 cm^3
• Polarizability: 17.908535 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-84°C/0.3mm
• Hydrophobicity(logP): -0.488

Safety Information

• Storage Warning: Harmful/Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%