2,4,6-trichlorophenyl chloromethanethioate

• ChemBase ID: 139114
• Molecular Formular: C7H2Cl4OS
• Molecular Mass: 275.96718
• Monoisotopic Mass: 273.8580464
• SMILES: c1c(cc(c(c1Cl)OC(=S)Cl)Cl)Cl
• Canonical SMILES: ClC(=S)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H2Cl4OS/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H
• InChIKey: KCUPMEKDPZGHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl chloromethanethioate
• IUPAC Traditional name: 2,4,6-trichlorophenyl chloromethanethioate
• Synonyms: 2,4,6-Trichlorophenyl chlorothionoformate; 2,4,6-三氯苯基氯硫代甲酸酯

Database IDs

• CAS Number: 31836-18-7
• MDL Number: MFCD00134288
• PubChem SID: 162233364
• PubChem CID: 10891109

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.289237
• LogD (pH = 7.4): 5.289237
• Log P: 5.289237
• Molar Refractivity: 60.3087 cm^3
• Polarizability: 23.960863 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 146-147 °C/12 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.56 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.605(lit.)

Safety Information

• 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: 95%
• Empirical Formula (Hill Notation): C7H2Cl4OS