2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}acetic acid

• ChemBase ID: 230847
• Molecular Formular: C9H7F3N2O4
• Molecular Mass: 264.1580896
• Monoisotopic Mass: 264.03579137
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1NCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O4/c10-9(11,12)5-1-2-6(13-4-8(15)16)7(3-5)14(17)18/h1-3,13H,4H2,(H,15,16)
• InChIKey: DBPSLLDEGNZGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[2-nitro-4-(trifluoromethyl)phenyl]amino}acetic acid
• Synonyms: (2-Nitro-4-trifluoromethyl-phenylamino)-acetic acid

Database IDs

• CAS Number: 1428-53-1
• MDL Number: MFCD00194245
• PubChem SID: 164286757
• PubChem CID: 2770999

CALCULATED PROPERTIES

• Acid pKa: 3.1631184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.079979576
• LogD (pH = 7.4): -1.0598673
• Log P: 2.39184
• Molar Refractivity: 55.6348 cm^3
• Polarizability: 19.178164 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100°C
• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%