4-(oxolan-2-ylmethoxy)benzoic acid

• ChemBase ID: 17372
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(ccc(cc1)C(=O)O)OCC1CCCO1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C12H14O4/c13-12(14)9-3-5-10(6-4-9)16-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H,13,14)
• InChIKey: NWLNPDFDAPBKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(oxolan-2-ylmethoxy)benzoic acid
• Synonyms: 4-(Tetrahydro-furan-2-ylmethoxy)-benzoic acid; 4-((tetrahydrofuran-2-yl)methoxy)benzoic acid

Database IDs

• MDL Number: MFCD03970016
• PubChem SID: 160980679
• PubChem CID: 3765316

CALCULATED PROPERTIES

• Acid pKa: 4.35884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72206295
• LogD (pH = 7.4): -1.0276392
• Log P: 1.8917465
• Molar Refractivity: 58.0321 cm^3
• Polarizability: 22.532085 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.388

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%