(2,4-dichlorophenyl)methanethiol

• ChemBase ID: 296000
• Molecular Formular: C7H6Cl2S
• Molecular Mass: 193.09354
• Monoisotopic Mass: 191.95672655
• SMILES: c1cc(c(cc1Cl)Cl)CS
• Canonical SMILES: SCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H6Cl2S/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
• InChIKey: ZSPXTTVUJDSRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichlorophenyl)methanethiol
• IUPAC Traditional name: (2,4-dichlorophenyl)methanethiol
• Synonyms: 2,4-Dichloro-alpha-toluenethiol; 2,4-Dichlorobenzyl mercaptan; 2,4-二氯苄硫醇

Database IDs

• CAS Number: 59293-67-3
• EC Number: 261-687-2
• MDL Number: MFCD00039650
• Beilstein Number: 509602
• PubChem SID: 180681531
• PubChem CID: 95756

CALCULATED PROPERTIES

• Acid pKa: 9.917476
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.6653395
• LogD (pH = 7.4): 3.6641326
• Log P: 3.6653547
• Molar Refractivity: 48.5121 cm^3
• Polarizability: 18.973156 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-151°C/12mm
• Flash Point: >100°C(212°F)
• Density: 1.36
• Refractive Index: 1.6045

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-23-36/37/38
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H315-H319-H335
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 98+%