2-(pyridin-4-yl)ethane-1-sulfonyl chloride hydrochloride

• ChemBase ID: 18877
• Molecular Formular: C7H9Cl2NO2S
• Molecular Mass: 242.12286
• Monoisotopic Mass: 240.97310489
• SMILES: S(=O)(=O)(Cl)CCc1ccncc1.Cl
• Canonical SMILES: ClS(=O)(=O)CCc1ccncc1.Cl
• InChI: InChI=1S/C7H8ClNO2S.ClH/c8-12(10,11)6-3-7-1-4-9-5-2-7;/h1-2,4-5H,3,6H2;1H
• InChIKey: HTLGIJSCZRCHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)ethane-1-sulfonyl chloride hydrochloride
• IUPAC Traditional name: 2-(pyridin-4-yl)ethanesulfonyl chloride hydrochloride
• Synonyms: 2-(pyridin-4-yl)ethane-1-sulfonyl chloride hydrochloride; 2-(4-Pyridyl)ethanesulfonyl chloride hydrochloride; 4-Pyridineethanesulfonyl chloride hydrochloride; 2-Pyridin-4-yl-ethanesulfonyl chloride hydrochloride

Database IDs

• CAS Number: 81705-92-2
• MDL Number: MFCD04973460
• PubChem SID: 160982184
• PubChem CID: 18670392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6363706
• LogD (pH = 7.4): 0.7509375
• Log P: 0.75267386
• Molar Refractivity: 47.4377 cm^3
• Polarizability: 19.247145 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.733

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• 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-P501

Product Information

• Purity: 95%