3-bromo-4-(dimethylamino)benzaldehyde

• ChemBase ID: 65807
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: c1c(cc(c(c1)N(C)C)Br)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)Br)N(C)C
• InChI: InChI=1S/C9H10BrNO/c1-11(2)9-4-3-7(6-12)5-8(9)10/h3-6H,1-2H3
• InChIKey: VWOYSIGIEVHTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(dimethylamino)benzaldehyde
• IUPAC Traditional name: 3-bromo-4-(dimethylamino)benzaldehyde
• Synonyms: 3-Bromo-4-(dimethylamino)benzaldehyde

Database IDs

• CAS Number: 56479-63-1
• MDL Number: MFCD01593654
• PubChem SID: 162031546
• PubChem CID: 98641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.562539
• LogD (pH = 7.4): 2.5625446
• Log P: 2.5625446
• Molar Refractivity: 54.6934 cm^3
• Polarizability: 19.850187 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 311°C
• Density: 1.468
• Refractive Index: 1.626

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%