3-[(oxolan-2-ylmethoxy)methyl]benzoic acid

• ChemBase ID: 50283
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(c1cc(COCC2OCCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)COCC1CCCO1
• InChI: InChI=1S/C13H16O4/c14-13(15)11-4-1-3-10(7-11)8-16-9-12-5-2-6-17-12/h1,3-4,7,12H,2,5-6,8-9H2,(H,14,15)
• InChIKey: FRNXPGZQZKFEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethoxy)methyl]benzoic acid
• IUPAC Traditional name: 3-[(oxolan-2-ylmethoxy)methyl]benzoic acid
• Synonyms: 3-[(Tetrahydro-2-furanylmethoxy)methyl]-benzoic acid

Database IDs

• MDL Number: MFCD09945838
• PubChem SID: 162055046
• PubChem CID: 24706365

CALCULATED PROPERTIES

• Acid pKa: 4.019131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43407172
• LogD (pH = 7.4): -1.2227994
• Log P: 1.9251945
• Molar Refractivity: 63.136 cm^3
• Polarizability: 24.375307 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false