2-[(2-chloro-4-fluorophenyl)formamido]acetic acid

• ChemBase ID: 279786
• Molecular Formular: C9H7ClFNO3
• Molecular Mass: 231.6081832
• Monoisotopic Mass: 231.00984899
• SMILES: c1(C(=O)NCC(=O)O)c(cc(cc1)F)Cl
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C9H7ClFNO3/c10-7-3-5(11)1-2-6(7)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
• InChIKey: NZORQYYPXCALCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-4-fluorophenyl)formamido]acetic acid
• IUPAC Traditional name: [(2-chloro-4-fluorophenyl)formamido]acetic acid
• Synonyms: [(2-chloro-4-fluorobenzoyl)amino]acetic acid

Database IDs

• MDL Number: MFCD08444901
• PubChem SID: 164335696
• PubChem CID: 16228332

CALCULATED PROPERTIES

• Acid pKa: 2.888841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.290452
• LogD (pH = 7.4): -2.214101
• Log P: 1.2722921
• Molar Refractivity: 51.1389 cm^3
• Polarizability: 19.19476 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.952

Product Information

• Purity: 95%