4-(4-chlorophenoxy)-3-nitrobenzoic acid

• ChemBase ID: 101967
• Molecular Formular: C13H8ClNO5
• Molecular Mass: 293.65932
• Monoisotopic Mass: 293.00910004
• SMILES: c1([N+](=O)[O-])cc(C(=O)O)ccc1Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H8ClNO5/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17)
• InChIKey: BQTVDXUJNBTHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(4-chlorophenoxy)-3-nitrobenzoic acid
• Synonyms: 4-(4-chlorophenoxy)-3-nitrobenzoic acid

Database IDs

• CAS Number: 257616-46-9
• MDL Number: MFCD00662613
• PubChem SID: 162088024
• PubChem CID: 2743483

CALCULATED PROPERTIES

• Acid pKa: 3.9458282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.113589
• LogD (pH = 7.4): 0.48583227
• Log P: 3.6751447
• Molar Refractivity: 71.6845 cm^3
• Polarizability: 26.840153 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%