[(chloromethyl)sulfanyl]benzene

• ChemBase ID: 74282
• Molecular Formular: C7H7ClS
• Molecular Mass: 158.64848
• Monoisotopic Mass: 157.9956989
• SMILES: S(c1ccccc1)CCl
• Canonical SMILES: ClCSc1ccccc1
• InChI: InChI=1S/C7H7ClS/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: LLSMWLJPWFSMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(chloromethyl)sulfanyl]benzene
• IUPAC Traditional name: [(chloromethyl)sulfanyl]benzene
• Synonyms: (Phenylthio)methyl chloride; Chloromethyl phenyl sulfide; [(Chloromethyl)sulphanyl]benzene; alpha-Chlorothioanisole; Chloromethyl phenyl sulphide; (苯硫基)甲基氯; 氯甲基苯硫醚

Database IDs

• CAS Number: 7205-91-6
• EC Number: 230-579-7
• MDL Number: MFCD00000921
• Beilstein Number: 1617369
• PubChem SID: 162039201; 24852970
• PubChem CID: 81623

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.91131
• LogD (pH = 7.4): 2.91131
• Log P: 2.91131
• Molar Refractivity: 43.3041 cm^3
• Polarizability: 17.030733 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66 °C/0.2 mmHg(lit.); 66°C/0.2mm
• Flash Point: 101 °C; 101°C; 213.8 °F
• Density: 1.184 g/mL at 25 °C(lit.); 1.23
• Refractive Index: 1.595; n20/D 1.594(lit.)

Safety Information

• Storage Warning: Irritant/Stench/Air Sensitive/Keep Cold/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C6H5SCH2Cl

DETAILS

Sigma Aldrich - 216631

Packaging
5, 25 g in glass bottle
Application
Reagent for the high-yield thiomethylation of O-silylated lactone and ester enolates in the synthesis of α-methylene lactones and esters.1