2-(cyclopropylmethoxy)benzoic acid

• ChemBase ID: 267312
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(C(=O)O)c(OCC2CC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OCC1CC1
• InChI: InChI=1S/C11H12O3/c12-11(13)9-3-1-2-4-10(9)14-7-8-5-6-8/h1-4,8H,5-7H2,(H,12,13)
• InChIKey: NZFRVQDXLBTTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06208775
• PubChem SID: 164323222
• PubChem CID: 14955528

CALCULATED PROPERTIES

• Acid pKa: 3.719626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47388917
• LogD (pH = 7.4): -1.043725
• Log P: 2.2537348
• Molar Refractivity: 51.7194 cm^3
• Polarizability: 19.978962 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%