3,4-dichlorobenzene-1-thiol

• ChemBase ID: 9392
• Molecular Formular: C6H4Cl2S
• Molecular Mass: 179.06696
• Monoisotopic Mass: 177.94107649
• SMILES: c1(S)cc(Cl)c(cc1)Cl
• Canonical SMILES: Sc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H4Cl2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• InChIKey: HNJZDPKMMZXSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzene-1-thiol
• IUPAC Traditional name: 3,4-dichlorobenzenethiol
• Synonyms: 3,4-Dichlorothiophenol; 3,4-Dichlorobenzenethiol; 3,4-Dichlorothiophenol; 3,4-dichlorobenzene-1-thiol; 3,4-Dichlorothiophenol 98%; 3,4-Dichlorobenzenethiol; 3,4-二氯苯硫酚

Database IDs

• CAS Number: 5858-17-3
• EC Number: 227-485-3
• MDL Number: MFCD00004840
• Beilstein Number: 2042869
• PubChem SID: 160972699; 24848644
• PubChem CID: 79964

CALCULATED PROPERTIES

• Acid pKa: 4.8283606
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.589436
• LogD (pH = 7.4): 1.8771511
• Log P: 3.2745423
• Molar Refractivity: 43.6774 cm^3
• Polarizability: 17.152552 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120 °C/10 mmHg(lit.); 119-120°C/10mm; 119-120°C/10mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.407; 1.407 g/mL at 25 °C(lit.)
• Refractive Index: 1.623; 1.6230; n20/D 1.623(lit.)
• Hydrophobicity(logP): 4.03

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH; Toxic/Stench/Keep Cold/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 144266

Packaging
5 g in glass bottle