2-methyl-5-nitrobenzaldehyde

• ChemBase ID: 66562
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(=O)c1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: O=Cc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO3/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-5H,1H3
• InChIKey: JLFWTLNLOSUFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-methyl-5-nitrobenzaldehyde
• Synonyms: 2-Methyl-5-nitrobenzaldehyde

Database IDs

• CAS Number: 16634-91-6
• MDL Number: MFCD03840506
• PubChem SID: 162032299
• PubChem CID: 12654145

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: 15.892145 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%