4-methylphenyl chloromethanethioate

• ChemBase ID: 8578
• Molecular Formular: C8H7ClOS
• Molecular Mass: 186.65858
• Monoisotopic Mass: 185.99061352
• SMILES: O(C(=S)Cl)c1ccc(cc1)C
• Canonical SMILES: ClC(=S)Oc1ccc(cc1)C
• InChI: InChI=1S/C8H7ClOS/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3
• InChIKey: UNCAXIZUVRKBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl chloromethanethioate
• IUPAC Traditional name: 4-methylphenyl chloromethanethioate
• Synonyms: O-(p-Tolyl) chlorothionoformate; O-4-Methylphenyl chlorothioformate; p-Tolyl chlorothionoformate; 对甲苯基氯化亚硫代甲酸

Database IDs

• CAS Number: 937-63-3
• EC Number: 213-333-3
• MDL Number: MFCD00014466
• Beilstein Number: 1448986
• PubChem SID: 24866343; 160971885; 24856033
• PubChem CID: 70305

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9905245
• LogD (pH = 7.4): 3.9905245
• Log P: 3.9905245
• Molar Refractivity: 50.9355 cm^3
• Polarizability: 19.915855 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245 °C(lit.); 50 °C/0.2 mmHg(lit.); 52-53°C/0.1mm; 70-72°C/1mm
• Flash Point: 204.8 °F; 96 °C; 96°C(204°F)
• Density: 1.210; 1.225 g/mL at 25 °C(lit.)
• Refractive Index: 1.5740; n20/D 1.573; n20/D 1.573(lit.)

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 23-34; 34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H331
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; 97%
• Linear Formula: ClC(S)OC6H4CH3

DETAILS

Sigma Aldrich - 420611

Packaging
1 mL in glass bottle

Sigma Aldrich - 26475

Other Notes
Synthesis of alkenes from hindered alcohols1,2,3
Packaging
10 mL in glass bottle

REFERENCES

• For examples of the use of aryl chlorothionoformates in dehydration reactions by cyclic elimination of thiocarbonate esters, see Phenyl chlorothionoformate, L00838.