2-(tert-butylsulfanyl)benzaldehyde

• ChemBase ID: 81087
• Molecular Formular: C11H14OS
• Molecular Mass: 194.29326
• Monoisotopic Mass: 194.07653607
• SMILES: S(c1c(cccc1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1ccccc1SC(C)(C)C
• InChI: InChI=1S/C11H14OS/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h4-8H,1-3H3
• InChIKey: KQQXCBJAELTJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylsulfanyl)benzaldehyde
• IUPAC Traditional name: 2-(tert-butylsulfanyl)benzaldehyde
• Synonyms: 2-(tert-butylthio)benzaldehyde; 2-(tert-Butylmercapto)benzaldehyde; 2-(tert-Butylthio)benzaldehyde; 2-(叔-丁基硫代)苯甲醛

Database IDs

• CAS Number: 65924-65-4
• MDL Number: MFCD00040294
• PubChem SID: 162068206
• PubChem CID: 2776920

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.056591
• LogD (pH = 7.4): 3.056591
• Log P: 3.056591
• Molar Refractivity: 59.3541 cm^3
• Polarizability: 22.64893 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97°C/0.1mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 96%