4-(propan-2-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 9953
• Molecular Formular: C9H11ClO2S
• Molecular Mass: 218.70044
• Monoisotopic Mass: 218.01682827
• SMILES: S(=O)(=O)(c1ccc(cc1)C(C)C)Cl
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H11ClO2S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3
• InChIKey: CETRNHJIXGITKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-isopropylbenzenesulfonyl chloride
• Synonyms: Cumene-4-sulfonyl chloride; 4-Isopropylbenzenesulfonyl chloride; 4-Isopropylbenzenesulfonyl chloride; 4-(Chlorosulphonyl)cumene; 4-(Prop-2-yl)benzenesulphonyl chloride; 4-Isopropylbenzenesulphonyl chloride, tech; 4-Isopropylbenzene-1-sulfonyl chloride; 4-Isopropyl-benzenesulfonyl chloride; 4-异丙基苯磺酰氯

Database IDs

• CAS Number: 54997-90-9
• EC Number: 000-000-0
• MDL Number: MFCD00041510
• Beilstein Number: 1103862
• PubChem SID: 24879523; 160973260
• PubChem CID: 2734882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.164558
• LogD (pH = 7.4): 3.164558
• Log P: 3.164558
• Molar Refractivity: 54.443 cm^3
• Polarizability: 21.81519 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142°C/5mm; 142°C/5mm
• Flash Point: >100°C; >110°C(230°F)
• Density: 1.22; 1.220; 1.220 g/mL at 25 °C(lit.)
• Refractive Index: 1.539; 1.5390; n20/D 1.5410(lit.)
• Hydrophobicity(logP): 1.597

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3265 8/PG 2

Product Information

• Purity: 95%; 96%
• Grade: technical grade
• Linear Formula: (CH3)2CHC6H4SO2Cl

DETAILS

Sigma Aldrich - 556149

Packaging
5, 25, 100 g in glass bottle