2-(4-tert-butylphenoxy)benzaldehyde

• ChemBase ID: 40265
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: c1(c(C=O)cccc1)Oc1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H18O2/c1-17(2,3)14-8-10-15(11-9-14)19-16-7-5-4-6-13(16)12-18/h4-12H,1-3H3
• InChIKey: KGRDMITVHSQHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)benzaldehyde
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)benzaldehyde
• Synonyms: 2-[4-(tert-Butyl)phenoxy]benzenecarbaldehyde

Database IDs

• CAS Number: 181297-82-5
• MDL Number: MFCD01568764
• PubChem SID: 162045028
• PubChem CID: 2763426

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7310915
• LogD (pH = 7.4): 4.7310915
• Log P: 4.7310915
• Molar Refractivity: 77.5487 cm^3
• Polarizability: 29.86143 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48 °C; 46-48°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%