2-amino-4-chlorobenzaldehyde

• ChemBase ID: 803579
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1(c(cc(cc1)Cl)N)C=O
• Canonical SMILES: O=Cc1ccc(cc1N)Cl
• InChI: InChI=1S/C7H6ClNO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H,9H2
• InChIKey: WVXCOXXJTWKDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chlorobenzaldehyde
• IUPAC Traditional name: 2-amino-4-chlorobenzaldehyde
• Synonyms: 2-AMINO-4-CHLOROBENZALDEHYDE

Database IDs

• CAS Number: 59236-37-2

CALCULATED PROPERTIES

• Acid pKa: 19.904512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1108074
• LogD (pH = 7.4): 2.110866
• Log P: 2.1108668
• Molar Refractivity: 42.1472 cm^3
• Polarizability: 15.253021 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%