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

• ChemBase ID: 28173
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)
• InChIKey: HMBHAQMOBKLWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
• Synonyms: 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylic acid; 2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic Acid; rac 1,4-Benzodioxane-2-carboxylic Acid; 1,4-Benzodioxane-2-carboxylic acid; 1,4-Benzodioxan-2-carboxylic acid 97%; 2,3-Dihydro-1,4-benzodioxine-2-carboxylic acid; 1,4-Benzodioxan-2-carboxylic acid; 1,4-苯并二噁烷-2-羧酸

Database IDs

• CAS Number: 3663-80-7
• MDL Number: MFCD00084888
• PubChem SID: 24879944; 160991480
• PubChem CID: 2735450

CALCULATED PROPERTIES

• Acid pKa: 3.164425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1343207
• LogD (pH = 7.4): -2.275175
• Log P: 1.1763179
• Molar Refractivity: 42.8453 cm^3
• Polarizability: 17.061523 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White To Off-White Solid
• Melting Point: 120-122°C; 122-126°C; 126-130 °C(lit.)
• Partition Coefficient: 1.09

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 561371

Packaging
25 g in glass bottle