4-(dimethylamino)-2-hydroxybenzaldehyde

• ChemBase ID: 91157
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=Cc1c(cc(cc1)N(C)C)O
• Canonical SMILES: O=Cc1ccc(cc1O)N(C)C
• InChI: InChI=1S/C9H11NO2/c1-10(2)8-4-3-7(6-11)9(12)5-8/h3-6,12H,1-2H3
• InChIKey: KURCTZNCAHYQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-hydroxybenzaldehyde
• IUPAC Traditional name: 4-(dimethylamino)-2-hydroxybenzaldehyde
• Synonyms: 4-(Dimethylamino)salicylaldehyde; 5-(Dimethylamino)-2-formylphenol; 4-Dimethylamino-2-hydroxybenzaldehyde; 4-(Dimethylamino)-2-hydroxybenzaldehyde

Database IDs

• CAS Number: 41602-56-6
• MDL Number: MFCD00027419
• PubChem SID: 162077861
• PubChem CID: 9815305

CALCULATED PROPERTIES

• Acid pKa: 8.565621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1393054
• LogD (pH = 7.4): 2.1117313
• Log P: 2.1402266
• Molar Refractivity: 49.0515 cm^3
• Polarizability: 17.65101 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 97%