2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

• ChemBase ID: 31733
• Molecular Formular: C10H9ClO4
• Molecular Mass: 228.62906
• Monoisotopic Mass: 228.01893645
• SMILES: c12c(cc(cc1Cl)CC(=O)O)OCCO2
• Canonical SMILES: OC(=O)Cc1cc2OCCOc2c(c1)Cl
• InChI: InChI=1S/C10H9ClO4/c11-7-3-6(5-9(12)13)4-8-10(7)15-2-1-14-8/h3-4H,1-2,5H2,(H,12,13)
• InChIKey: UYFYZSNAKPZNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• IUPAC Traditional name: (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
• Synonyms: (8-Chloro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetic acid; (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

Database IDs

• MDL Number: MFCD08245281
• PubChem SID: 160995040
• PubChem CID: 9361769

CALCULATED PROPERTIES

• Acid pKa: 3.394208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36494023
• LogD (pH = 7.4): -1.6762011
• Log P: 1.7281713
• Molar Refractivity: 53.1278 cm^3
• Polarizability: 20.848495 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.122

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%