3-methyl-4-nitrobenzaldehyde

• ChemBase ID: 67327
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(=O)c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: O=Cc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-5H,1H3
• InChIKey: WHJDQIWWIJARMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrobenzaldehyde
• IUPAC Traditional name: 3-methyl-4-nitrobenzaldehyde
• Synonyms: 3-Methyl-4-nitrobenzaldehyde; 5-Formyl-2-nitrotoluene; 4-Formyl-2-methylnitrobenzene; 3-Methyl-4-nitrobenzaldehyde 98%

Database IDs

• CAS Number: 18515-67-8
• MDL Number: MFCD08445621
• PubChem SID: 162033063
• PubChem CID: 11194528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1391537
• LogD (pH = 7.4): 2.1391537
• Log P: 2.1391537
• Molar Refractivity: 44.0037 cm^3
• Polarizability: 15.893541 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%