2,4-dichloro-5-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 85616
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H5Cl3O2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3
• InChIKey: DFBKCDYLPLBSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4-dichloro-5-methylbenzenesulfonyl chloride
• Synonyms: 2,4-dichloro-5-methylbenzenesulfonyl chloride; 4,6-Dichloro-m-toluenesulfonyl chloride; 2,4-Dichloro-5-methylbenzenesulfonyl chloride; 2,4-Dichloro-5-methylbenzenesulphonyl chloride; 2,4-二氯-5-甲基苯磺酰氯

Database IDs

• CAS Number: 28286-86-4
• EC Number: 248-938-1
• MDL Number: MFCD00044016
• PubChem SID: 162072732
• PubChem CID: 119914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6410596
• LogD (pH = 7.4): 3.6410596
• Log P: 3.6410596
• Molar Refractivity: 54.903 cm^3
• Polarizability: 22.099823 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72°C; 70-73°C
• Partition Coefficient: 3.608

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• RTECS: QR8650000
• 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: 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%