1-chloro-2-(ethylsulfanyl)ethane

• ChemBase ID: 37152
• Molecular Formular: C4H9ClS
• Molecular Mass: 124.63226
• Monoisotopic Mass: 124.01134897
• SMILES: S(CCCl)CC
• Canonical SMILES: ClCCSCC
• InChI: InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3
• InChIKey: GBNVXYXIRHSYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(ethylsulfanyl)ethane
• IUPAC Traditional name: 2-chloroethyl ethyl sulfide
• Synonyms: 2-Chloroethyl ethyl sulphide; 1-chloro-2-(ethylsulfanyl)ethane; 1-Chloro-2-(ethylthio)ethane; 2-Chloroethyl ethyl sulfide; 2-氯乙基乙基硫醚

Database IDs

• CAS Number: 693-07-2
• EC Number: 211-742-1
• MDL Number: MFCD00000979
• PubChem SID: 24854575; 161000459
• PubChem CID: 12733

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8814139
• LogD (pH = 7.4): 1.8814139
• Log P: 1.8814139
• Molar Refractivity: 33.236 cm^3
• Polarizability: 12.980791 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-157 °C(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4885(lit.)
• Hydrophobicity(logP): 1.963

Safety Information

• Storage Warning: IRRITANT
• RTECS: WQ3250000
• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 45-10-22-23/24-34
• Safety Statements: 53-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H314-H331-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Linear Formula: ClCH2CH2SC2H5

DETAILS

Sigma Aldrich - 242640

Packaging
5, 25 g in glass bottle