2-chlorophenyl dichloro(sulfanylidene)phosphinite

• ChemBase ID: 138031
• Molecular Formular: C6H4Cl3OPS
• Molecular Mass: 261.493121
• Monoisotopic Mass: 259.87860542
• SMILES: c1ccc(c(c1)OP(=S)(Cl)Cl)Cl
• Canonical SMILES: Clc1ccccc1OP(=S)(Cl)Cl
• InChI: InChI=1S/C6H4Cl3OPS/c7-5-3-1-2-4-6(5)10-11(8,9)12/h1-4H
• InChIKey: XAABCCJFMXULPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorophenyl dichloro(sulfanylidene)phosphinite
• IUPAC Traditional name: 2-chlorophenyl dichloro(sulfanylidene)phosphinite
• Synonyms: O-(2-Chlorophenyl) phosphorodichloridothionate; O-(2-Chlorophenyl) dichlorothiophosphate; O-(2-氯苯基)二氯硫代磷酸酯

Database IDs

• CAS Number: 68591-34-4
• MDL Number: MFCD00216691
• Beilstein Number: 1960516
• PubChem SID: 24867324; 162232290
• PubChem CID: 5223209

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.040522
• LogD (pH = 7.4): 4.040522
• Log P: 4.040522
• Molar Refractivity: 58.8509 cm^3
• Polarizability: 23.39474 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.505 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.587(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3129
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H260-H314
• GHS Precautionary statements: P223-P231 + P232-P280-P305 + P351 + P338-P370 + P378-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3129 4.3/PG 1

Product Information

• Purity: 97%
• Linear Formula: ClC6H4OP(S)Cl2