methyl 3-amino-4-fluorobenzoate

• ChemBase ID: 43868
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(=O)(c1cc(c(cc1)F)N)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)F
• InChI: InChI=1S/C8H8FNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
• InChIKey: ABELEDYNIKPYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-fluorobenzoate
• IUPAC Traditional name: methyl 3-amino-4-fluorobenzoate
• Synonyms: 2-Fluoro-5-(methoxycarbonyl)aniline; Methyl 3-amino-4-fluorobenzoate 99%; methyl 3-amino-4-fluorobenzoate; Methyl 3-amino-4-fluorobenzenecarboxylate

Database IDs

• CAS Number: 369-26-6
• MDL Number: MFCD08689743
• PubChem SID: 162048631
• PubChem CID: 12541234

CALCULATED PROPERTIES

• Acid pKa: 17.696852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.290485
• LogD (pH = 7.4): 1.2904986
• Log P: 1.2904987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.631768 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 69 °C; 66-69°C; 67 - 69°C
• Partition Coefficient: 1.363
• Hydrophobicity(logP): 1.555

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 98%