2-amino-5-methylbenzaldehyde

• ChemBase ID: 803580
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1(c(ccc(c1)C)N)C=O
• Canonical SMILES: O=Cc1cc(C)ccc1N
• InChI: InChI=1S/C8H9NO/c1-6-2-3-8(9)7(4-6)5-10/h2-5H,9H2,1H3
• InChIKey: WUTVUNYCKGJXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylbenzaldehyde
• IUPAC Traditional name: 2-amino-5-methylbenzaldehyde
• Synonyms: 2-AMINO-5-METHYLBENZALDEHYDE

Database IDs

• CAS Number: 109467-00-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0189354
• LogD (pH = 7.4): 2.0202272
• Log P: 2.0202436
• Molar Refractivity: 42.3836 cm^3
• Polarizability: 15.125289 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%