4-[5-methyl-2-(propan-2-yl)phenoxy]-3-nitrobenzaldehyde

• ChemBase ID: 231518
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: [N+](=O)(c1c(Oc2c(ccc(c2)C)C(C)C)ccc(c1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C17H17NO4/c1-11(2)14-6-4-12(3)8-17(14)22-16-7-5-13(10-19)9-15(16)18(20)21/h4-11H,1-3H3
• InChIKey: PRRGXOYMRFGKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methyl-2-(propan-2-yl)phenoxy]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(2-isopropyl-5-methylphenoxy)-3-nitrobenzaldehyde
• Synonyms: 4-(2-Isopropyl-5-methyl-phenoxy)-3-nitro-benzaldehyde

Database IDs

• MDL Number: MFCD03984491
• PubChem SID: 164287428
• PubChem CID: 3762438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.88445
• LogD (pH = 7.4): 4.88445
• Log P: 4.88445
• Molar Refractivity: 85.4395 cm^3
• Polarizability: 31.62399 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 4.846

Product Information

• Purity: 95%