3,5-dichlorobenzene-1-thiol

• ChemBase ID: 9390
• Molecular Formular: C6H4Cl2S
• Molecular Mass: 179.06696
• Monoisotopic Mass: 177.94107649
• SMILES: c1(S)cc(Cl)cc(c1)Cl
• Canonical SMILES: Sc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C6H4Cl2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
• InChIKey: WRXIPCQPHZMXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzene-1-thiol
• IUPAC Traditional name: 3,5-dichlorobenzenethiol
• Synonyms: 3,5-Dichlorothiophenol; 3,5-Dichlorobenzenethiol; 3,5-Dichlorothiophenol; 3,5-dichlorobenzene-1-thiol; 3,5-Dichlorophenyl mercaptan; 3,5-Dichlorothiophenol 98%; 3,5-Dichlorobenzenethiol; 3,5-二氯苯硫酚

Database IDs

• CAS Number: 17231-94-6
• EC Number: 000-000-0
• MDL Number: MFCD00041423
• Beilstein Number: 2041184
• PubChem SID: 160972697; 24878502
• PubChem CID: 2736096

CALCULATED PROPERTIES

• Acid pKa: 4.8092985
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.576567
• LogD (pH = 7.4): 1.8759539
• Log P: 3.2745423
• Molar Refractivity: 43.6774 cm^3
• Polarizability: 17.128448 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 62-65 °C(lit.); 62-65°C; 63-64°C
• Boiling Point: 114°C/8mm; 270-272°C; 270-272°C
• Hydrophobicity(logP): 4.103

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Stench/Air Sensitive/Store under Argon; IRRITANT, AIR SENSITIVE, STENCH
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: Cl2C6H3SH

DETAILS

Sigma Aldrich - 540870

Packaging
1, 5 g in glass bottle