1-chloro-4-[(chloromethyl)sulfanyl]benzene

• ChemBase ID: 150050
• Molecular Formular: C7H6Cl2S
• Molecular Mass: 193.09354
• Monoisotopic Mass: 191.95672655
• SMILES: c1cc(ccc1SCCl)Cl
• Canonical SMILES: ClCSc1ccc(cc1)Cl
• InChI: InChI=1S/C7H6Cl2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2
• InChIKey: XPJUCMIJGVAEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(chloromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-chloro-4-[(chloromethyl)sulfanyl]benzene
• Synonyms: Chloromethyl 4-chlorophenyl sulfide; 对氯苯氯甲基硫醚

Database IDs

• CAS Number: 7205-90-5
• EC Number: 230-578-1
• MDL Number: MFCD00000922
• PubChem SID: 162244212; 24848277
• PubChem CID: 23610

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5153546
• LogD (pH = 7.4): 3.5153546
• Log P: 3.5153546
• Molar Refractivity: 48.1089 cm^3
• Polarizability: 18.914099 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-129 °C/12 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.348 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6065(lit.)

Safety Information

• RTECS: CZ0200000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: ClC6H4SCH2Cl

DETAILS

Sigma Aldrich - 136344

Packaging
5 g in glass bottle