2-chloroethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 108135
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCCl
• Canonical SMILES: ClCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
• InChIKey: ZXNMIUJDTOMBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-chloroethyl p-tosylate
• Synonyms: 2-Chloroethyl p-toluenesulfonate; 2-Chloroethyl 4-methylbenzenesulfonate; β-CHLOROETHYL-p-TOLUENE SULFONATE; p-Toluenesulfonic acid 2-chloroethyl ester; 2-氯乙基对甲苯磺酸酯; 2-氯乙基 对甲苯磺酸酯

Database IDs

• CAS Number: 80-41-1
• EC Number: 201-277-2
• MDL Number: MFCD00000970
• Beilstein Number: 1968816
• PubChem SID: 162094048; 24846792
• PubChem CID: 6639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7100246
• LogD (pH = 7.4): 2.7100246
• Log P: 2.7100246
• Molar Refractivity: 55.5473 cm^3
• Polarizability: 22.487936 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153 °C/0.3 mmHg(lit.); 158-159°C/0.5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.294; 1.294 g/mL at 25 °C(lit.)
• Refractive Index: 1.5290; n20/D 1.529(lit.)

Safety Information

• RTECS: XT6475000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H319
• GHS Precautionary statements: P280F; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4SO3CH2CH2Cl

DETAILS

MP Biomedicals - 05206189

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 107999

Packaging
25, 100 g in glass bottle