3,5-dichloro-4-hydroxybenzene-1-sulfonyl chloride

• ChemBase ID: 22444
• Molecular Formular: C6H3Cl3O3S
• Molecular Mass: 261.51022
• Monoisotopic Mass: 259.886848
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)O)Cl)Cl
• Canonical SMILES: Oc1c(Cl)cc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl3O3S/c7-4-1-3(13(9,11)12)2-5(8)6(4)10/h1-2,10H
• InChIKey: AELFLPJWVRGXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-hydroxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dichloro-4-hydroxybenzenesulfonyl chloride
• Synonyms: 3,5-Dichloro-4-hydroxybenzenesulfonyl chloride; 3,5-Dichloro-4-hydroxy benzene sulphonyl chloride 98%; 3,5-Dichloro-4-hydroxybenzenesulfonyl chloride; 3,5-二氯-4-羟基苯磺酰氯

Database IDs

• CAS Number: 13432-81-0
• EC Number: 000-000-0
• MDL Number: MFCD00171551
• Beilstein Number: 2806977
• PubChem SID: 160985751
• PubChem CID: 2735994

CALCULATED PROPERTIES

• Acid pKa: 4.6113896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9150932
• LogD (pH = 7.4): 0.8894172
• Log P: 2.8240728
• Molar Refractivity: 51.8427 cm^3
• Polarizability: 21.070246 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-119°C; 118-119°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• 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: 97%