(2,6-dichlorophenyl)methanethiol

• ChemBase ID: 265858
• Molecular Formular: C7H6Cl2S
• Molecular Mass: 193.09354
• Monoisotopic Mass: 191.95672655
• SMILES: c1(c(Cl)cccc1Cl)CS
• Canonical SMILES: SCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H6Cl2S/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2
• InChIKey: MRYKGHAIIFWEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichlorophenyl)methanethiol
• IUPAC Traditional name: (2,6-dichlorophenyl)methanethiol
• Synonyms: (2,6-dichlorophenyl)methanethiol

Database IDs

• MDL Number: MFCD10691744
• PubChem SID: 164321768
• PubChem CID: 13914804

CALCULATED PROPERTIES

• Acid pKa: 9.903743
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.665339
• LogD (pH = 7.4): 3.6640933
• Log P: 3.6653547
• Molar Refractivity: 48.5121 cm^3
• Polarizability: 18.977076 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.84

Product Information

• Purity: 95%