1-chloro-3-(methylsulfanyl)benzene

• ChemBase ID: 8374
• Molecular Formular: C7H7ClS
• Molecular Mass: 158.64848
• Monoisotopic Mass: 157.9956989
• SMILES: c1cc(cc(c1)SC)Cl
• Canonical SMILES: CSc1cccc(c1)Cl
• InChI: InChI=1S/C7H7ClS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
• InChIKey: PTGSDZVASWKUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-chloro-3-(methylsulfanyl)benzene
• Synonyms: 3-Chlorothioanisole; 3-Chlorophenyl methyl sulfide; 3-Chlorothioanisole; 3-(Methylthio)chlorobenzene; 3-Chlorothioanisole 97%; 3-氯茴香硫醚; 3-氯硫代苯甲醚

Database IDs

• CAS Number: 4867-37-2
• MDL Number: MFCD00040127
• Beilstein Number: 1931485
• PubChem SID: 160971681; 24879677
• PubChem CID: 97585

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2055075
• LogD (pH = 7.4): 3.2055075
• Log P: 3.2055075
• Molar Refractivity: 43.6217 cm^3
• Polarizability: 17.072943 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/20mm; 218°C; 234 °C(lit.)
• Flash Point: 106°C; 88°C(190°F)
• Density: 1.206; 1.206 g/mL at 25 °C(lit.)
• Refractive Index: 1.5990; 1.6; n20/D 1.600(lit.)

Safety Information

• Storage Warning: Irritant; STENCH
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 23-36; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H227; H315-H319-H335
• GHS Precautionary statements: P261-P280F; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: ClC6H4SCH3

DETAILS

Sigma Aldrich - 557536

Packaging
1 g in glass bottle