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

• ChemBase ID: 17663
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c12c(ccc(c1)CC(=O)O)OCCO2
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H10O4/c11-10(12)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4,6H2,(H,11,12)
• InChIKey: BVRNERFWPQRVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17253-11-1
• EC Number: 241-286-9
• MDL Number: MFCD00066923
• PubChem SID: 160980970
• PubChem CID: 87020

CALCULATED PROPERTIES

• Acid pKa: 3.6890483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6852603
• LogD (pH = 7.4): -2.185726
• Log P: 1.1241267
• Molar Refractivity: 48.323 cm^3
• Polarizability: 18.883444 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C; 73-78 °C
• Hydrophobicity(logP): 1.338

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H10O4

DETAILS

Sigma Aldrich - 731927

Packaging
1 g in glass bottle