methyl 4-amino-2-fluorobenzoate

• ChemBase ID: 70647
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(=O)(c1c(cc(cc1)N)F)OC
• Canonical SMILES: COC(=O)c1ccc(cc1F)N
• InChI: InChI=1S/C8H8FNO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,10H2,1H3
• InChIKey: BPAKMNNACPYTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-fluorobenzoate
• IUPAC Traditional name: methyl 4-amino-2-fluorobenzoate
• Synonyms: Methyl 4-amino-2-fluorobenzoate

Database IDs

• CAS Number: 73792-08-2
• MDL Number: MFCD09037917
• PubChem SID: 162036362
• PubChem CID: 21957875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2904013
• LogD (pH = 7.4): 1.2904975
• Log P: 1.2904987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.631853 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.195

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%