2,5-dichlorobenzene-1-thiol

• ChemBase ID: 9391
• Molecular Formular: C6H4Cl2S
• Molecular Mass: 179.06696
• Monoisotopic Mass: 177.94107649
• SMILES: c1(S)c(Cl)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)S)Cl
• InChI: InChI=1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• InChIKey: QIULLHZMZMGGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorobenzene-1-thiol
• IUPAC Traditional name: 2,5-dichlorobenzenethiol
• Synonyms: 2,5-Dichlorothiophenol; 2,5-Dichlorobenzenethiol; 2,5-Dichlorothiophenol; 2,5-Dichlorobenzenethiol; 2,5-Dichlorophenylmercaptan; 2,5-Dichlorothiophenol 98%; 2,5-Dichloro-benzenethiol; 2,5-二氯苯硫酚

Database IDs

• CAS Number: 5858-18-4
• EC Number: 227-486-9
• MDL Number: MFCD00004831
• Beilstein Number: 2042866
• PubChem SID: 24848645; 160972698
• PubChem CID: 79965

CALCULATED PROPERTIES

• Acid pKa: 4.7452774
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5333264
• LogD (pH = 7.4): 1.8722746
• Log P: 3.2745423
• Molar Refractivity: 43.6774 cm^3
• Polarizability: 17.134636 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-25°C
• Boiling Point: 112-116 °C/50 mmHg(lit.); 112-116°C/50mm; 112-116°C/50mm; 112-16°C/50mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Refractive Index: 1.6190
• Hydrophobicity(logP): 4.15

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH; Toxic
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280H-P305+P351+P338; P261-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%; 98%
• Linear Formula: Cl2C6H3SH

DETAILS

Sigma Aldrich - 144274

Packaging
5 g in glass bottle