2,6-dichlorobenzene-1-thiol

• ChemBase ID: 89016
• Molecular Formular: C6H4Cl2S
• Molecular Mass: 179.06696
• Monoisotopic Mass: 177.94107649
• SMILES: Sc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1S)Cl
• InChI: InChI=1S/C6H4Cl2S/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
• InChIKey: JBISHCXLCGVPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorobenzene-1-thiol
• IUPAC Traditional name: 2,6-dichlorobenzenethiol
• Synonyms: 2,6-Dichlorothiophenol 98%; 2,6-Dichlorobenzenethiol; 2,6-Dichlorothiophenol; 2,6-二氯苯硫酚

Database IDs

• CAS Number: 24966-39-0
• EC Number: 416-720-7
• MDL Number: MFCD00004833
• Beilstein Number: 2082400
• PubChem SID: 162075902
• PubChem CID: 90671

CALCULATED PROPERTIES

• Acid pKa: 4.6844726
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4924078
• LogD (pH = 7.4): 1.8692226
• Log P: 3.2745423
• Molar Refractivity: 43.6774 cm^3
• Polarizability: 17.15159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C; 48-50°C
• Boiling Point: 101-103°C/14mm
• Flash Point: 112°C(233°F)

Safety Information

• Storage Warning: Air Sensitive; Harmful/Stench
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%