2-[(4-chlorophenyl)sulfanyl]-2-methylpropanal

• ChemBase ID: 40244
• Molecular Formular: C10H11ClOS
• Molecular Mass: 214.71174
• Monoisotopic Mass: 214.02191365
• SMILES: S(C(C=O)(C)C)c1ccc(Cl)cc1
• Canonical SMILES: O=CC(Sc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C10H11ClOS/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-7H,1-2H3
• InChIKey: ATFFNOSBGHNMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-2-methylpropanal
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-2-methylpropanal
• Synonyms: 2-[(4-Chlorophenyl)sulfanyl]-2-methylpropanal

Database IDs

• CAS Number: 56421-90-0
• MDL Number: MFCD00243426
• PubChem SID: 162045007
• PubChem CID: 2769063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.215071
• LogD (pH = 7.4): 3.215071
• Log P: 3.215071
• Molar Refractivity: 58.1357 cm^3
• Polarizability: 22.672653 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112 °C @ 1mm Hg; 112°C/1.5mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%