4-(4-tert-butylphenoxy)-3-nitrobenzaldehyde

• ChemBase ID: 231156
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: [N+](=O)(c1c(Oc2ccc(C(C)(C)C)cc2)ccc(c1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H17NO4/c1-17(2,3)13-5-7-14(8-6-13)22-16-9-4-12(11-19)10-15(16)18(20)21/h4-11H,1-3H3
• InChIKey: VUZJGTKCIXGAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenoxy)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(4-tert-butylphenoxy)-3-nitrobenzaldehyde
• Synonyms: 4-(4-tert-Butyl-phenoxy)-3-nitro-benzaldehyde

Database IDs

• MDL Number: MFCD03964557
• PubChem SID: 164287066
• PubChem CID: 2384251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.671076
• LogD (pH = 7.4): 4.671076
• Log P: 4.671076
• Molar Refractivity: 84.8734 cm^3
• Polarizability: 31.697985 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 5.146

Product Information

• Purity: 95%