2-amino-3-bromobenzaldehyde

• ChemBase ID: 290131
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: Nc1c(C=O)cccc1Br
• Canonical SMILES: O=Cc1cccc(c1N)Br
• InChI: InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-10)7(6)9/h1-4H,9H2
• InChIKey: WLBVFJUXKRSWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-bromobenzaldehyde
• IUPAC Traditional name: 2-amino-3-bromobenzaldehyde
• Synonyms: 2-Amino-3-bromobenzaldehyde

Database IDs

• CAS Number: 145123-24-6
• MDL Number: MFCD18389339
• PubChem SID: 180675662
• PubChem CID: 10081484

CALCULATED PROPERTIES

• Acid pKa: 18.331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.275537
• LogD (pH = 7.4): 2.2755744
• Log P: 2.275575
• Molar Refractivity: 44.9652 cm^3
• Polarizability: 16.233303 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%