dichloro-3H-1,2-dithiol-3-one

• ChemBase ID: 143442
• Molecular Formular: C3Cl2OS2
• Molecular Mass: 187.0675
• Monoisotopic Mass: 185.87676198
• SMILES: c1(c(=O)ssc1Cl)Cl
• Canonical SMILES: Clc1ssc(=O)c1Cl
• InChI: InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
• InChIKey: QGSRKGWCQSATCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-3H-1,2-dithiol-3-one
• IUPAC Traditional name: dichloro-1,2-dithiol-3-one
• Synonyms: 4,5-Dichloro-3H-1,2-dithiol-3-one

Database IDs

• CAS Number: 1192-52-5
• EC Number: 214-754-5
• MDL Number: MFCD00043025
• Beilstein Number: 1342220
• PubChem SID: 162237661
• PubChem CID: 14503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9608781
• LogD (pH = 7.4): 2.9608781
• Log P: 2.9608781
• Molar Refractivity: 48.9074 cm^3
• Polarizability: 15.447286 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 200 °C; 392 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-37/38
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H400
• GHS Precautionary statements: P261-P273-P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (GC); 98%
• Empirical Formula (Hill Notation): C3Cl2OS2