methyl 3-amino-5-chloro-2-fluorobenzoate

• ChemBase ID: 285492
• Molecular Formular: C8H7ClFNO2
• Molecular Mass: 203.5980832
• Monoisotopic Mass: 203.01493437
• SMILES: c1(c(c(cc(c1)Cl)N)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1F)N
• InChI: InChI=1S/C8H7ClFNO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3
• InChIKey: OJTXEXOOXKRVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-chloro-2-fluorobenzoate
• IUPAC Traditional name: methyl 3-amino-5-chloro-2-fluorobenzoate
• Synonyms: methyl 3-amino-5-chloro-2-fluorobenzoate

Database IDs

• MDL Number: MFCD17276537
• PubChem SID: 180671023
• PubChem CID: 63023498

CALCULATED PROPERTIES

• Acid pKa: 17.004118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8945398
• LogD (pH = 7.4): 1.8945434
• Log P: 1.8945434
• Molar Refractivity: 47.8049 cm^3
• Polarizability: 17.59493 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%