1,2,3,4,5-pentachloro-6-(methylsulfanyl)benzene

• ChemBase ID: 158070
• Molecular Formular: C7H3Cl5S
• Molecular Mass: 296.42872
• Monoisotopic Mass: 293.8398095
• SMILES: CSc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C7H3Cl5S/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
• InChIKey: LGZZJTIUEJNNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentachloro-6-(methylsulfanyl)benzene
• IUPAC Traditional name: pentachloromethylthiobenzene
• Synonyms: Methyl-pentachlorophenylsulfide; 甲基五氯苯基硫醚

Database IDs

• CAS Number: 1825-19-0
• EC Number: 217-363-8
• MDL Number: MFCD00013622
• Beilstein Number: 2214412
• PubChem SID: 162252206; 24860166
• PubChem CID: 15766

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.6216865
• LogD (pH = 7.4): 5.6216865
• Log P: 5.6216865
• Molar Refractivity: 62.8409 cm^3
• Polarizability: 24.942942 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 92-96 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C7H3Cl5S

DETAILS

Sigma Aldrich - 33367

Legal Information
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