2-chloro-6-(cyclopropylmethoxy)benzoic acid

• ChemBase ID: 276333
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: c1(C(=O)O)c(OCC2CC2)cccc1Cl
• Canonical SMILES: OC(=O)c1c(OCC2CC2)cccc1Cl
• InChI: InChI=1S/C11H11ClO3/c12-8-2-1-3-9(10(8)11(13)14)15-6-7-4-5-7/h1-3,7H,4-6H2,(H,13,14)
• InChIKey: KWVJTEJRHBSDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(cyclopropylmethoxy)benzoic acid
• IUPAC Traditional name: 2-chloro-6-(cyclopropylmethoxy)benzoic acid
• Synonyms: 2-chloro-6-(cyclopropylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD11156581
• PubChem SID: 164332243
• PubChem CID: 28604710

CALCULATED PROPERTIES

• Acid pKa: 2.7157328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14460753
• LogD (pH = 7.4): -0.6423068
• Log P: 2.8577795
• Molar Refractivity: 56.5242 cm^3
• Polarizability: 21.917027 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%