2,4-dichlorobenzene-1-thiol

• ChemBase ID: 9389
• Molecular Formular: C6H4Cl2S
• Molecular Mass: 179.06696
• Monoisotopic Mass: 177.94107649
• SMILES: c1(S)c(Cl)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)S
• InChI: InChI=1S/C6H4Cl2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• InChIKey: FGBVJFREPSJSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzene-1-thiol
• IUPAC Traditional name: 2,4-dichlorobenzenethiol
• Synonyms: 2,4-Dichlorothiophenol; 2,4-Dichlorothiophenol 98%; 2,4-Dichlorobenzenethiol; 2,4-Dichlorothiophenol; 2,4-Dichlorobenzenethiol; 2,4-二氯苯硫酚

Database IDs

• CAS Number: 1122-41-4
• EC Number: 214-346-7
• MDL Number: MFCD00041421
• Beilstein Number: 2042868
• PubChem SID: 24878501; 160972696
• PubChem CID: 70730

CALCULATED PROPERTIES

• Acid pKa: 4.7633014
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5454943
• LogD (pH = 7.4): 1.8732595
• Log P: 3.2745423
• Molar Refractivity: 43.6774 cm^3
• Polarizability: 17.13667 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15°C; ca 15°C
• Boiling Point: 60-62 °C/1.5 mmHg(lit.); 60-62°C/1.5mm; 60-62°C/1.5mm
• Flash Point: >110°C; >110°C(230°F)
• Density: 1.418 g/mL at 25 °C(lit.); 1.44; 1.440
• Refractive Index: 1.6190; n20/D 1.619(lit.)

Safety Information

• Storage Warning: Air Sensitive; Harmful/Stench; IRRITANT, STENCH
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/38
• Safety Statements: 23-26-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319
• GHS Precautionary statements: P261-P280H-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3SH

DETAILS

Sigma Aldrich - 540862

Packaging
1, 5 g in glass bottle