2-amino-4-methylbenzaldehyde

• ChemBase ID: 797873
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1(c(cc(cc1)C)N)C=O
• Canonical SMILES: O=Cc1ccc(cc1N)C
• InChI: InChI=1S/C8H9NO/c1-6-2-3-7(5-10)8(9)4-6/h2-5H,9H2,1H3
• InChIKey: XCDGQRLFOGCSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylbenzaldehyde
• IUPAC Traditional name: 2-amino-4-methylbenzaldehyde
• Synonyms: 2-Amino-4-methyl-benzaldehyde; 2-AMINO-4-METHYLBENZALDEHYDE

Database IDs

• CAS Number: 59236-38-3; 84902-24-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0193496
• LogD (pH = 7.4): 2.0202324
• Log P: 2.0202436
• Molar Refractivity: 42.3836 cm^3
• Polarizability: 15.126075 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%