3-amino-4-bromobenzaldehyde

• ChemBase ID: 797782
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1(cc(c(cc1)Br)N)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)N)Br
• InChI: InChI=1S/C7H6BrNO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H,9H2
• InChIKey: NEMFHQCQKJUENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-bromobenzaldehyde
• IUPAC Traditional name: 3-amino-4-bromobenzaldehyde
• Synonyms: 3-Amino-4-bromo-benzaldehyde

Database IDs

• CAS Number: 359867-42-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6253744
• LogD (pH = 7.4): 1.6255723
• Log P: 1.6255748
• Molar Refractivity: 44.9652 cm^3
• Polarizability: 16.232302 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%