methyl 5-amino-2-fluorobenzoate

• ChemBase ID: 42822
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: c1(C(=O)OC)c(ccc(c1)N)F
• Canonical SMILES: COC(=O)c1cc(N)ccc1F
• InChI: InChI=1S/C8H8FNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3
• InChIKey: ILVPFTMKCHREDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-fluorobenzoate
• IUPAC Traditional name: methyl 5-amino-2-fluorobenzoate
• Synonyms: Methyl 5-amino-2-fluorobenzenecarboxylate; methyl 5-amino-2-fluorobenzoate

Database IDs

• CAS Number: 56741-34-5
• MDL Number: MFCD09037918
• PubChem SID: 162047585
• PubChem CID: 15621043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2900733
• LogD (pH = 7.4): 1.2904934
• Log P: 1.2904987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.632508 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.195

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%