2-butoxy-5-chlorobenzoic acid

• ChemBase ID: 37324
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(cc(c(cc1)OCCCC)C(=O)O)Cl
• Canonical SMILES: CCCCOc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C11H13ClO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: MEECPFMWMVEMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-5-chlorobenzoic acid
• IUPAC Traditional name: 2-butoxy-5-chlorobenzoic acid
• Synonyms: 2-Butoxy-5-chlorobenzoic acid

Database IDs

• MDL Number: MFCD02729262
• PubChem SID: 161000631
• PubChem CID: 4607651

CALCULATED PROPERTIES

• Acid pKa: 3.5200384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4286993
• LogD (pH = 7.4): 0.031797305
• Log P: 3.401101
• Molar Refractivity: 58.4558 cm^3
• Polarizability: 22.602983 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false