2-(2H-1,3-benzodioxol-5-yloxy)acetic acid

• ChemBase ID: 17725
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: c12c(ccc(c1)OCC(=O)O)OCO2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H8O5/c10-9(11)4-12-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,10,11)
• InChIKey: OHPMDIAHFMBXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)acetic acid
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-yloxy)acetic acid
• Synonyms: (Benzo[1,3]dioxol-5-yloxy)-acetic acid; 2-(benzo[d][1,3]dioxol-5-yloxy)acetic acid; (1,3-benzodioxol-5-yloxy)acetic acid

Database IDs

• CAS Number: 106690-33-9
• MDL Number: MFCD03422207
• PubChem SID: 160981032
• PubChem CID: 1531512

CALCULATED PROPERTIES

• Acid pKa: 2.8967712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6388786
• LogD (pH = 7.4): -2.5688453
• Log P: 0.9167913
• Molar Refractivity: 44.3727 cm^3
• Polarizability: 17.79646 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false