[(2-chloroethyl)sulfanyl]benzene

• ChemBase ID: 75048
• Molecular Formular: C8H9ClS
• Molecular Mass: 172.67506
• Monoisotopic Mass: 172.01134897
• SMILES: S(c1ccccc1)CCCl
• Canonical SMILES: ClCCSc1ccccc1
• InChI: InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: QDXIHHOPZFCEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloroethyl)sulfanyl]benzene
• IUPAC Traditional name: [(2-chloroethyl)sulfanyl]benzene
• Synonyms: (2-Chloroethyl)thiobenzene; 2-(Phenylthio)ethyl chloride; 2-Chloroethyl phenyl sulphide; 2-Chloroethyl phenyl sulfide; [(2-chloroethyl)sulfanyl]benzene; 2-(苯硫基)氯乙烷; 2-氯乙基苯基硫醚; 2-氯乙基 苯基 硫醚

Database IDs

• CAS Number: 5535-49-9
• EC Number: 226-891-8
• MDL Number: MFCD00013691
• Beilstein Number: 1907116
• PubChem SID: 24866164; 162039966
• PubChem CID: 21702

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0062673
• LogD (pH = 7.4): 3.0062673
• Log P: 3.0062673
• Molar Refractivity: 48.3634 cm^3
• Polarizability: 18.868097 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Boiling Point: 245°C; 90-91 °C/1 mmHg(lit.)
• Flash Point: 104 °C; 104°C(220°F); 219.2 °F
• Density: 1.174 g/mL at 25 °C(lit.); 1.178
• Refractive Index: 1.5830; n20/D 1.583(lit.); n20/D 1.585
• Hydrophobicity(logP): 3.293

Safety Information

• Storage Warning: Toxic/Irritant
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: 2810; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 45-23/24-34
• Safety Statements: 53-26-36/37/39-45; 9-20-23-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314-H331-H350; H331-H302-H312-H314-H318
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P310; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• 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 2

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: ClCH2CH2SC6H5

DETAILS

Sigma Aldrich - 417602

Packaging
5, 25 mL in glass bottle