3-chloro-5-methoxy-4-propoxybenzoic acid

• ChemBase ID: 234677
• Molecular Formular: C11H13ClO4
• Molecular Mass: 244.67152
• Monoisotopic Mass: 244.05023658
• SMILES: c1(c(cc(C(=O)O)cc1OC)Cl)OCCC
• Canonical SMILES: CCCOc1c(Cl)cc(cc1OC)C(=O)O
• InChI: InChI=1S/C11H13ClO4/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14)
• InChIKey: VDZBTNGCKVYNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxy-4-propoxybenzoic acid
• IUPAC Traditional name: 3-chloro-5-methoxy-4-propoxybenzoic acid
• Synonyms: 3-chloro-5-methoxy-4-propoxybenzoic acid

Database IDs

• MDL Number: MFCD05739845
• PubChem SID: 164290587
• PubChem CID: 1796417

CALCULATED PROPERTIES

• Acid pKa: 3.9749963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2653595
• LogD (pH = 7.4): -0.37437418
• Log P: 2.7988613
• Molar Refractivity: 60.318 cm^3
• Polarizability: 23.35424 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.224

Product Information

• Purity: 95%