methyl 2-amino-2-(3-fluorophenyl)acetate hydrochloride

• ChemBase ID: 43096
• Molecular Formular: C9H11ClFNO2
• Molecular Mass: 219.6405432
• Monoisotopic Mass: 219.0462345
• SMILES: C(=O)(C(c1cc(F)ccc1)N)OC.Cl
• Canonical SMILES: COC(=O)C(c1cccc(c1)F)N.Cl
• InChI: InChI=1S/C9H10FNO2.ClH/c1-13-9(12)8(11)6-3-2-4-7(10)5-6;/h2-5,8H,11H2,1H3;1H
• InChIKey: CYBPGAJVYNZAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(3-fluorophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(3-fluorophenyl)acetate hydrochloride
• Synonyms: Methyl amino(3-fluorophenyl)acetate hydrochloride

Database IDs

• MDL Number: MFCD09152736
• PubChem SID: 162047859
• PubChem CID: 22492173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0036520849
• LogD (pH = 7.4): 1.0204127
• Log P: 1.0775498
• Molar Refractivity: 45.3468 cm^3
• Polarizability: 17.838984 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C; 196-198°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%