4-amino-3-chlorobenzaldehyde

• ChemBase ID: 242365
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1(c(ccc(c1)C=O)N)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)N
• InChI: InChI=1S/C7H6ClNO/c8-6-3-5(4-10)1-2-7(6)9/h1-4H,9H2
• InChIKey: FNTUAAGLCQIYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chlorobenzaldehyde
• IUPAC Traditional name: 4-amino-3-chlorobenzaldehyde
• Synonyms: 4-amino-3-chlorobenzaldehyde

Database IDs

• MDL Number: MFCD11110999
• PubChem SID: 164298275
• PubChem CID: 13297793

CALCULATED PROPERTIES

• Acid pKa: 19.440216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4608248
• LogD (pH = 7.4): 1.4608663
• Log P: 1.4608669
• Molar Refractivity: 42.1472 cm^3
• Polarizability: 15.251975 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%