1,3-dichloro-5-(methylsulfanyl)benzene

• ChemBase ID: 13725
• Molecular Formular: C7H6Cl2S
• Molecular Mass: 193.09354
• Monoisotopic Mass: 191.95672655
• SMILES: c1(cc(cc(c1)SC)Cl)Cl
• Canonical SMILES: CSc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H6Cl2S/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
• InChIKey: PSSCMQMQOXVMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-(methylsulfanyl)benzene
• IUPAC Traditional name: 1,3-dichloro-5-(methylsulfanyl)benzene
• Synonyms: 3,5-Dichlorothioanisole; 3,5-Dichlorothioanisole; 3,5-二氯茴香硫醚

Database IDs

• CAS Number: 68121-46-0
• MDL Number: MFCD00870149
• PubChem SID: 160977032; 24874677
• PubChem CID: 129278

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8095522
• LogD (pH = 7.4): 3.8095522
• Log P: 3.8095522
• Molar Refractivity: 48.4265 cm^3
• Polarizability: 18.963154 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 262-263 °C(lit.); 262-263°C
• Density: 1.349; 1.349 g/mL at 25 °C(lit.)
• Refractive Index: 1.6130; n20/D 1.613(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, STENCH
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3SCH3

DETAILS

Sigma Aldrich - 549266

Packaging
5 g in glass bottle