1-chloro-4-(methylsulfanyl)benzene

• ChemBase ID: 8376
• Molecular Formular: C7H7ClS
• Molecular Mass: 158.64848
• Monoisotopic Mass: 157.9956989
• SMILES: c1c(ccc(c1)SC)Cl
• Canonical SMILES: CSc1ccc(cc1)Cl
• InChI: InChI=1S/C7H7ClS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: KIQQUVJOLVCZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 4-chlorophenyl methyl sulfide
• Synonyms: 4-Chlorophenyl methyl sulfide; 4-Chlorothioanisole; p-CHLOROPHENYL METHYL SULFIDE; 4-Chlorothioanisole; 1-Chloro-4-(methylthio)benzene; 1-Chloro-4-(methylsulphanyl)benzene; 4-Chlorophenyl methyl sulphide; 4-氯苯甲硫醚; 4-氯茴香硫醚; 4-氯苯甲硫醚

Database IDs

• CAS Number: 123-09-1
• EC Number: 204-600-5
• MDL Number: MFCD00013643
• Beilstein Number: 2041509
• PubChem SID: 160971683; 24878958
• PubChem CID: 31243

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: 17.069696 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-169 °C(lit.); 168-169°C; 223°C; 223°C
• Flash Point: 90°C; 90°C(194°F)
• Density: 1.22; 1.22 g/mL at 25 °C(lit.); 1.220
• Refractive Index: 1.600; n20/D 1.598(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold; STENCH
• RTECS: WQ3840000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 23-26-36/37/39; 23-36; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H227
• GHS Precautionary statements: P261-P280F
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H4SCH3

DETAILS

MP Biomedicals - 05220414

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 549045

Packaging
5 g in glass bottle