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

• ChemBase ID: 285242
• Molecular Formular: C13H7ClFNO5
• Molecular Mass: 311.6497832
• Monoisotopic Mass: 310.99967823
• SMILES: [N+](=O)(c1c(Oc2c(cc(C(=O)O)cc2)Cl)cccc1F)[O-]
• Canonical SMILES: Clc1cc(ccc1Oc1cccc(c1[N+](=O)[O-])F)C(=O)O
• InChI: InChI=1S/C13H7ClFNO5/c14-8-6-7(13(17)18)4-5-10(8)21-11-3-1-2-9(15)12(11)16(19)20/h1-6H,(H,17,18)
• InChIKey: WBTNXINTVRLQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731220
• PubChem SID: 180670773
• PubChem CID: 56828676

CALCULATED PROPERTIES

• Acid pKa: 4.130656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4333274
• LogD (pH = 7.4): 0.7384284
• Log P: 3.8178468
• Molar Refractivity: 71.9009 cm^3
• Polarizability: 26.673136 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.87

Product Information

• Purity: 95%