3-ethoxybenzene-1-thiol

• ChemBase ID: 89159
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: Sc1cc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(c1)S
• InChI: InChI=1S/C8H10OS/c1-2-9-7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
• InChIKey: RTJMJGJLVSKSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxybenzene-1-thiol
• IUPAC Traditional name: 3-ethoxybenzenethiol
• Synonyms: 3-Ethoxybenzenethiol; 3'-Thiophenetole; 3-Ethoxythiophenol; 3-Ethoxythiophenol; 3-乙氧基苯硫酚

Database IDs

• CAS Number: 86704-82-7
• MDL Number: MFCD03094660
• PubChem SID: 162076043; 24874675
• PubChem CID: 2736350

CALCULATED PROPERTIES

• Acid pKa: 6.258269
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1985767
• LogD (pH = 7.4): 1.2752692
• Log P: 2.2655897
• Molar Refractivity: 45.2796 cm^3
• Polarizability: 17.734617 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238-239 °C(lit.); 238-239°C
• Flash Point: 110 °C; 110°C; 230 °F
• Density: 1.096; 1.096 g/mL at 25 °C(lit.)
• Refractive Index: 1.5706; n20/D 1.5706(lit.)

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: C2H5OC6H4SH

DETAILS

Sigma Aldrich - 549231

Packaging
1, 5 g in glass bottle