methyl 3-amino-5-fluorobenzoate

• ChemBase ID: 288151
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: O=C(OC)c1cc(F)cc(N)c1
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)F
• InChI: InChI=1S/C8H8FNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
• InChIKey: YKEJVXMOMKWEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884497-46-5
• MDL Number: MFCD05863683
• PubChem SID: 180673682
• PubChem CID: 3807862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2904258
• LogD (pH = 7.4): 1.2904979
• Log P: 1.2904987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.631366 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%