2-amino-3-chlorobenzaldehyde

• ChemBase ID: 288522
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: O=Cc1cccc(Cl)c1N
• Canonical SMILES: O=Cc1cccc(c1N)Cl
• InChI: InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-10)7(6)9/h1-4H,9H2
• InChIKey: FVFGTMXRHNSEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 397322-82-6
• MDL Number: MFCD13193431
• PubChem SID: 180674053
• PubChem CID: 23510442

CALCULATED PROPERTIES

• Acid pKa: 17.63725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1108499
• LogD (pH = 7.4): 2.1108668
• Log P: 2.1108668
• Molar Refractivity: 42.1472 cm^3
• Polarizability: 15.253297 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%