2,5-dichlorobenzene-1-sulfonyl chloride

• ChemBase ID: 9052
• Molecular Formular: C6H3Cl3O2S
• Molecular Mass: 245.51082
• Monoisotopic Mass: 243.89193338
• SMILES: c1(ccc(c(c1)S(=O)(=O)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H3Cl3O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H
• InChIKey: BXCOSWRSIISQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-dichlorobenzenesulfonyl chloride
• Synonyms: 2,5-Dichlorobenzenesulfonyl chloride; 2,5-Dichlorobenzene-1-sulfonyl chloride; 2,5-Dichlorobenzenesulphonyl chloride; 2,5-Dichlorobenzenesulfonyl chloride; 2,5-二氯苯磺酰氯

Database IDs

• CAS Number: 5402-73-3
• EC Number: 226-453-6
• MDL Number: MFCD00007429
• Beilstein Number: 2369410
• PubChem SID: 160972359; 24850367
• PubChem CID: 79401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.127638
• LogD (pH = 7.4): 3.127638
• Log P: 3.127638
• Molar Refractivity: 49.8618 cm^3
• Polarizability: 20.354767 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-37 °C(lit.); 36-37°C; 36-39°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: Cl2C6H3SO2Cl

DETAILS

Sigma Aldrich - 177547

Packaging
25, 100 g in glass bottle