3-nitro-4-(propan-2-yl)benzaldehyde

• ChemBase ID: 28225
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: [N+](=O)(c1c(ccc(c1)C=O)C(C)C)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])C(C)C
• InChI: InChI=1S/C10H11NO3/c1-7(2)9-4-3-8(6-12)5-10(9)11(13)14/h3-7H,1-2H3
• InChIKey: VUYAJVSQKPFUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(propan-2-yl)benzaldehyde
• IUPAC Traditional name: 4-isopropyl-3-nitrobenzaldehyde
• Synonyms: 4-Isopropyl-3-nitro-benzaldehyde; 4-Isopropyl-3-nitrobenzaldehyde

Database IDs

• CAS Number: 130766-91-5
• MDL Number: MFCD03820045
• PubChem SID: 160991532
• PubChem CID: 1517487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8707416
• LogD (pH = 7.4): 2.8707416
• Log P: 2.8707416
• Molar Refractivity: 54.1575 cm^3
• Polarizability: 19.551163 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.849

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%