2-amino-4-fluorobenzaldehyde

• ChemBase ID: 180411
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: C(=O)c1c(cc(cc1)F)N
• Canonical SMILES: O=Cc1ccc(cc1N)F
• InChI: InChI=1S/C7H6FNO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H,9H2
• InChIKey: KTVIOYDHBGVZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluorobenzaldehyde
• IUPAC Traditional name: 2-amino-4-fluorobenzaldehyde
• Synonyms: 2-Amino-4-fluorobenzaldehyde

Database IDs

• CAS Number: 152367-89-0
• PubChem SID: 164236321
• PubChem CID: 18184126

CALCULATED PROPERTIES

• Acid pKa: 19.25217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6494944
• LogD (pH = 7.4): 1.6495237
• Log P: 1.6495241
• Molar Refractivity: 37.5588 cm^3
• Polarizability: 13.068512 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%