2,3-dichlorobenzene-1-thiol

• ChemBase ID: 9395
• Molecular Formular: C6H4Cl2S
• Molecular Mass: 179.06696
• Monoisotopic Mass: 177.94107649
• SMILES: c1(S)c(Cl)c(Cl)ccc1
• Canonical SMILES: Clc1c(S)cccc1Cl
• InChI: InChI=1S/C6H4Cl2S/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
• InChIKey: QGRKONUHHGBHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorobenzene-1-thiol
• IUPAC Traditional name: 2,3-dichlorobenzenethiol
• Synonyms: 2,3-Dichlorothiophenol; 2,3-Dichlorobenzenethiol; 2,3-Dichlorothiophenol; 2,3-二氯硫代苯酚; 2,3-二氯苯硫酚

Database IDs

• CAS Number: 17231-95-7
• EC Number: 000-000-0
• MDL Number: MFCD00041420
• Beilstein Number: 2043616
• PubChem SID: 160972702; 24884590
• PubChem CID: 140202

CALCULATED PROPERTIES

• Acid pKa: 4.7482176
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5353105
• LogD (pH = 7.4): 1.8724327
• Log P: 3.2745423
• Molar Refractivity: 43.6774 cm^3
• Polarizability: 17.166866 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-60 °C; 54-60°C; 55-58°C; 55-59°C
• Boiling Point: 95-98°C/0.5mm; 95-98°C/0.5mm; 96-98°C/0.5mm
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Air Sensitive; Harmful/Stench/Air Sensitive/Store under Argon; IRRITANT, STENCH
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-41
• Safety Statements: 26-36/37; 26-36/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H335; H302-H318
• GHS Precautionary statements: P280H-P305+P351+P338; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H4Cl2S

DETAILS

Sigma Aldrich - 662526

Packaging
5, 25 g in glass bottle