4-ethylbenzene-1-thiol

• ChemBase ID: 8522
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: c1(ccc(cc1)CC)S
• Canonical SMILES: CCc1ccc(cc1)S
• InChI: InChI=1S/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
• InChIKey: WWQQPHUHTAZWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzene-1-thiol
• IUPAC Traditional name: 4-ethylbenzenethiol
• Synonyms: 4-Ethylthiophenol; 4-Ethylbenzenethiol; 4-Ethylthiophenol; 4-乙基噻酚

Database IDs

• CAS Number: 4946-13-8
• EC Number: 000-000-0
• MDL Number: MFCD00040229
• Beilstein Number: 1905734
• PubChem SID: 160971829
• PubChem CID: 2758914

CALCULATED PROPERTIES

• Acid pKa: 6.80565
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.004277
• LogD (pH = 7.4): 2.3912952
• Log P: 3.0244431
• Molar Refractivity: 43.71 cm^3
• Polarizability: 17.016281 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/30mm; 119-120°C/30mm
• Refractive Index: 1.5630; 1.5645

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE, STENCH
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%