3-bromo-4-(oxolan-2-ylmethoxy)benzoic acid

• ChemBase ID: 21880
• Molecular Formular: C12H13BrO4
• Molecular Mass: 301.13322
• Monoisotopic Mass: 299.9997209
• SMILES: C(=O)(c1cc(c(OCC2OCCC2)cc1)Br)O
• Canonical SMILES: Brc1cc(ccc1OCC1CCCO1)C(=O)O
• InChI: InChI=1S/C12H13BrO4/c13-10-6-8(12(14)15)3-4-11(10)17-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,15)
• InChIKey: WOSBDIDLNRBELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(oxolan-2-ylmethoxy)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(oxolan-2-ylmethoxy)benzoic acid
• Synonyms: 3-Bromo-4-(tetrahydro-2-furanylmethoxy)-benzoic acid

Database IDs

• MDL Number: MFCD08134368
• PubChem SID: 160985187
• PubChem CID: 15943297

CALCULATED PROPERTIES

• Acid pKa: 4.225626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3660358
• LogD (pH = 7.4): -0.35535818
• Log P: 2.660499
• Molar Refractivity: 65.6549 cm^3
• Polarizability: 25.46095 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false