methyl 4-(aminomethyl)-3-fluorobenzoate

• ChemBase ID: 814620
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: c1(C(=O)OC)cc(c(cc1)CN)F
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)CN
• InChI: InChI=1S/C9H10FNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,5,11H2,1H3
• InChIKey: JIOBWBRCFYROPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(aminomethyl)-3-fluorobenzoate
• IUPAC Traditional name: methyl 4-(aminomethyl)-3-fluorobenzoate
• Synonyms: methyl 4-(aminomethyl)-3-fluorobenzoate

Database IDs

• CAS Number: 225528-27-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6198668
• LogD (pH = 7.4): -0.21638592
• Log P: 1.2451931
• Molar Refractivity: 46.7731 cm^3
• Polarizability: 17.811966 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%