methyl 4-amino-3-fluorobenzoate

• ChemBase ID: 43675
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(=O)(c1cc(c(cc1)N)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)N
• InChI: InChI=1S/C8H8FNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
• InChIKey: DOMJYWCXCVFKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-fluorobenzoate
• IUPAC Traditional name: methyl 4-amino-3-fluorobenzoate
• Synonyms: 2-Fluoro-4-(methoxycarbonyl)aniline; Methyl 4-amino-3-fluorobenzoate; Methyl 4-amino-3-fluorobenzenecarboxylate

Database IDs

• CAS Number: 185629-32-7
• MDL Number: MFCD08689703
• PubChem SID: 162048438
• PubChem CID: 11182865

CALCULATED PROPERTIES

• Acid pKa: 17.021755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2904855
• LogD (pH = 7.4): 1.2904986
• Log P: 1.2904987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.631746 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 110 °C; 107-110°C; 111 - 113°C
• Hydrophobicity(logP): 1.555

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%