3-methyl-2-nitrobenzaldehyde

• ChemBase ID: 797874
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(c(c(ccc1)C)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cccc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C8H7NO3/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-5H,1H3
• InChIKey: HAGUMWGXABFJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-nitrobenzaldehyde
• IUPAC Traditional name: 3-methyl-2-nitrobenzaldehyde
• Synonyms: 3-METHYL-2-NITROBENZALDEHYDE; 3-Methyl-2-nitro-benzaldehyde

Database IDs

• CAS Number: 882772-99-8; 5858-27-5

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: 15.8966675 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%