3-chloro-4-(4-fluoro-2-nitrophenoxy)benzoic acid

• ChemBase ID: 285283
• Molecular Formular: C13H7ClFNO5
• Molecular Mass: 311.6497832
• Monoisotopic Mass: 310.99967823
• SMILES: c1([N+](=O)[O-])c(Oc2c(cc(C(=O)O)cc2)Cl)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C13H7ClFNO5/c14-9-5-7(13(17)18)1-3-11(9)21-12-4-2-8(15)6-10(12)16(19)20/h1-6H,(H,17,18)
• InChIKey: AZQMROQQMUOPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
• IUPAC Traditional name: 3-chloro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
• Synonyms: 3-chloro-4-(4-fluoro-2-nitrophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD20731228
• PubChem SID: 180670814
• PubChem CID: 56828675

CALCULATED PROPERTIES

• Acid pKa: 4.131217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4338615
• LogD (pH = 7.4): 0.7387902
• Log P: 3.8178468
• Molar Refractivity: 71.9009 cm^3
• Polarizability: 26.672321 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 4.17

Product Information

• Purity: 95%