2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 292490
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: OC(=O)CC1COc2cc(O)ccc12
• Canonical SMILES: OC(=O)CC1COc2c1ccc(c2)O
• InChI: InChI=1S/C10H10O4/c11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-2,4,6,11H,3,5H2,(H,12,13)
• InChIKey: XGXRWHAYNFAHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid
• Synonyms: 2-(6-Hydroxy-2,3-dihydrobenzofuran-3-yl)acetic acid

Database IDs

• CAS Number: 1000414-37-8
• PubChem SID: 180678021
• PubChem CID: 23111800

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70778877
• LogD (pH = 7.4): -2.246565
• Log P: 1.0411974
• Molar Refractivity: 48.5497 cm^3
• Polarizability: 18.81505 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.7516139

PROPERTIES

Product Information

• Purity: 95+%