2-amino-2-(4-fluorophenyl)acetic acid

• ChemBase ID: 8356
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(=O)(C(c1ccc(cc1)F)N)O
• Canonical SMILES: NC(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
• InChIKey: JKFYKCYQEWQPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-fluorophenyl)acetic acid
• IUPAC Traditional name: amino(4-fluorophenyl)acetic acid
• Synonyms: (+/-)-alpha-Amino-4-fluorophenylacetic acid; H-DL-Phg(4-F)-OH; 4-Fluoro-DL-phenylglycine; 4-Fluoro-DL-α-phenylglycine; amino(4-fluorophenyl)acetic acid; 4-Fluoro-DL-phenylglycine 98%; 2-Amino-2-(4-fluorophenyl)acetic acid; 4-氟-DL-苯-甘氨酸; DL-4-氟苯甘氨酸

Database IDs

• CAS Number: 7292-73-1
• EC Number: 230-724-4
• MDL Number: MFCD00066444
• Beilstein Number: 2804849
• PubChem SID: 160971663; 24870917
• PubChem CID: 98313

CALCULATED PROPERTIES

• Acid pKa: 1.5611964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3307201
• LogD (pH = 7.4): -1.3469683
• Log P: -1.3306649
• Molar Refractivity: 40.5777 cm^3
• Polarizability: 15.7752905 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°C; ≥300 °C(lit.); 247 (dec) °C
• Partition Coefficient: -1.45773

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; ≥98.0%; 95+%; 97%
• Linear Formula: FC6H4CH(NH2)COOH