4-chlorophenyl chloromethanethioate

• ChemBase ID: 135506
• Molecular Formular: C7H4Cl2OS
• Molecular Mass: 207.07706
• Monoisotopic Mass: 205.93599111
• SMILES: c1cc(ccc1OC(=S)Cl)Cl
• Canonical SMILES: ClC(=S)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C7H4Cl2OS/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H
• InChIKey: BQIABQCJXBELMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl chloromethanethioate
• IUPAC Traditional name: 4-chlorophenyl chloromethanethioate
• Synonyms: 4-Chlorophenyl chlorothionoformate; O-(4-Chlorophenyl chlorothioformate); 4-氯苯基氯硫代甲酸酯

Database IDs

• CAS Number: 937-64-4
• EC Number: 213-334-9
• MDL Number: MFCD00014465
• Beilstein Number: 1565729
• PubChem SID: 162229780; 24873043
• PubChem CID: 70306

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0811477
• LogD (pH = 7.4): 4.0811477
• Log P: 4.0811477
• Molar Refractivity: 50.6991 cm^3
• Polarizability: 20.034653 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116°C/8mm
• Flash Point: >100°C(212°F); >110 °C; >230 °F
• Density: 1.389 g/mL at 25 °C(lit.); 1.418
• Refractive Index: 1.5950; n20/D 1.6(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 1760; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-37/38-41; 34
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H413; H314-H318
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1760 8/PG 3

Product Information

• Purity: 96%; 98%
• Linear Formula: ClC(S)OC6H4Cl

REFERENCES

• Aryl chlorothionoformates react with OH groups to give thiocarbonate esters. For examples, see: Phenyl chlorothionoformate, L00838. Reagent for dehydration of oximes to nitriles: Chem. Commun., 1014 (1970).