1-(chloromethyl)-4-(methylsulfanyl)benzene

• ChemBase ID: 9788
• Molecular Formular: C8H9ClS
• Molecular Mass: 172.67506
• Monoisotopic Mass: 172.01134897
• SMILES: c1c(ccc(c1)CCl)SC
• Canonical SMILES: ClCc1ccc(cc1)SC
• InChI: InChI=1S/C8H9ClS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
• InChIKey: VWVZFHRDLPHBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(methylsulfanyl)benzene
• Synonyms: 4-(Methylthio)benzyl chloride; 4-(Methylthio)benzyl chloride; 1-(chloromethyl)-4-(methylthio)benzene; 4-(Chloromethyl)thioanisole; 4-(甲硫基)氯苄; 4-(甲基硫代)苄氯

Database IDs

• CAS Number: 874-87-3
• EC Number: 212-870-0
• MDL Number: MFCD00270118
• PubChem SID: 160973095; 24879869
• PubChem CID: 70128

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.188705
• LogD (pH = 7.4): 3.188705
• Log P: 3.188705
• Molar Refractivity: 48.6838 cm^3
• Polarizability: 18.863688 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116°C/8mm; 132°C/22mm
• Flash Point: >110°C(230°F)
• Density: 1.170; 1.170 g/mL at 25 °C(lit.); 1.18
• Refractive Index: 1.6070; n20/D 1.6020(lit.)
• Hydrophobicity(logP): 3.263

Safety Information

• Storage Warning: Moisture Sensitive; STENCH, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: CH3SC6H4CH2Cl

DETAILS

Sigma Aldrich - 560480

Packaging
5 g in glass bottle