4-(dimethylamino)-3-methylbenzaldehyde

• ChemBase ID: 52954
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1c(c(ccc1C=O)N(C)C)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)N(C)C
• InChI: InChI=1S/C10H13NO/c1-8-6-9(7-12)4-5-10(8)11(2)3/h4-7H,1-3H3
• InChIKey: LOONFRKFJPYULD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3-methylbenzaldehyde
• IUPAC Traditional name: 4-(dimethylamino)-3-methylbenzaldehyde
• Synonyms: 4-(Dimethylamino)-3-methylbenzaldehyde

Database IDs

• CAS Number: 1424-69-7
• MDL Number: MFCD01313806
• PubChem SID: 162057717
• PubChem CID: 2736231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3007796
• LogD (pH = 7.4): 2.3071318
• Log P: 2.3072133
• Molar Refractivity: 52.1118 cm^3
• Polarizability: 18.810698 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%