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

• ChemBase ID: 11960
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: C(C(=O)O)(N)c1c(F)cccc1
• Canonical SMILES: OC(=O)C(c1ccccc1F)N
• InChI: InChI=1S/C8H8FNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
• InChIKey: CGNMJIBUVDGMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-fluorophenyl)acetic acid
• IUPAC Traditional name: amino(2-fluorophenyl)acetic acid
• Synonyms: (2-Fluorophenyl)glycine; 2-Fluoro-DL-α-phenylglycine; 2-Fluorophenylglycine 97%; amino(2-fluorophenyl)acetic acid; 2-amino-2-(2-fluorophenyl)acetic acid; 2-氟-DL-α-苯基甘氨酸

Database IDs

• CAS Number: 84145-28-8; 2343-27-3
• MDL Number: MFCD00042726
• Beilstein Number: 3031716
• PubChem SID: 160975267; 24852571
• PubChem CID: 580073

CALCULATED PROPERTIES

• Acid pKa: 1.5755912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3303765
• LogD (pH = 7.4): -1.368114
• Log P: -1.3301233
• Molar Refractivity: 40.5777 cm^3
• Polarizability: 15.775104 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C; 290 °C (subl.)(lit.); 290°C
• Partition Coefficient: -1.45973
• Hydrophobicity(logP): -1.552

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: FC6H4CH(NH2)COOH

DETAILS

Sigma Aldrich - 209503

Packaging
10 g in glass bottle