2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

• ChemBase ID: 11422
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)
• InChIKey: JWZQJTGQFHIRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid; 3,4-(Ethylenedioxy)benzoic acid; 6-Carboxy-2,3-dihydro-1,4-benzodioxine; 2,3-Dihydro-1,4-benzodioxine-6-carboxylic acid; 1,4-Benzodioxane-6-carboxylic acid; 苯并-1,4-二噁烷-6-羧酸

Database IDs

• CAS Number: 4442-54-0
• MDL Number: MFCD00463509
• PubChem SID: 160974729; 24884349
• PubChem CID: 2758833

CALCULATED PROPERTIES

• Acid pKa: 4.1342626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23712464
• LogD (pH = 7.4): -1.9331279
• Log P: 1.1439612
• Molar Refractivity: 44.2716 cm^3
• Polarizability: 17.034136 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C; 134-138 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8O4

DETAILS

Sigma Aldrich - 658375

Packaging
5, 25 g in glass bottle