2-chloroethyl methanesulfonate

• ChemBase ID: 151500
• Molecular Formular: C3H7ClO3S
• Molecular Mass: 158.60388
• Monoisotopic Mass: 157.98044276
• SMILES: CS(=O)(=O)OCCCl
• Canonical SMILES: ClCCOS(=O)(=O)C
• InChI: InChI=1S/C3H7ClO3S/c1-8(5,6)7-3-2-4/h2-3H2,1H3
• InChIKey: FMMYTRQXHORTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl methanesulfonate
• IUPAC Traditional name: 2-chloroethyl methanesulfonate
• Synonyms: 2-Chloroethyl methanesulfonate; 甲磺酸 2-氯乙酯

Database IDs

• CAS Number: 3570-58-9
• EC Number: 222-672-6
• MDL Number: MFCD00007560
• PubChem SID: 24892673; 162245653
• PubChem CID: 19128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.082077
• LogD (pH = 7.4): 0.082077
• Log P: 0.082077
• Molar Refractivity: 30.3571 cm^3
• Polarizability: 13.172828 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-126 °C/9 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.39 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)

Safety Information

• RTECS: KK1960000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 23-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥99%
• Linear Formula: CH3SO3CH2CH2Cl

DETAILS

Sigma Aldrich - C41703

Packaging
10 g in glass bottle