2-chloro-4-cyclobutoxybenzoic acid

• ChemBase ID: 243918
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: c1(c(cc(OC2CCC2)cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)OC1CCC1
• InChI: InChI=1S/C11H11ClO3/c12-10-6-8(15-7-2-1-3-7)4-5-9(10)11(13)14/h4-7H,1-3H2,(H,13,14)
• InChIKey: JTWYJJSBVXMGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-cyclobutoxybenzoic acid
• IUPAC Traditional name: 2-chloro-4-cyclobutoxybenzoic acid
• Synonyms: 2-chloro-4-cyclobutoxybenzoic acid

Database IDs

• MDL Number: MFCD17256610
• PubChem SID: 164299828
• PubChem CID: 62946592

CALCULATED PROPERTIES

• Acid pKa: 3.3672316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86846066
• LogD (pH = 7.4): -0.42363226
• Log P: 2.9873354
• Molar Refractivity: 56.3944 cm^3
• Polarizability: 21.914959 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%