2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

• ChemBase ID: 64401
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c1(c2c(OCCO2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
• InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• Synonyms: 2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid; 1,4-Benzodioxan-5-carboxylic acid; 1,4-Benzodioxan-5-carboxylic acid; 1,4-苯并二噁烷-5-羧酸

Database IDs

• CAS Number: 4442-53-9
• EC Number: 224-670-0
• MDL Number: MFCD00239415
• PubChem SID: 162030140; 24880091
• PubChem CID: 78184

CALCULATED PROPERTIES

• Acid pKa: 3.4797895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8671353
• LogD (pH = 7.4): -2.2373621
• Log P: 1.1439612
• Molar Refractivity: 44.2716 cm^3
• Polarizability: 17.036741 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 94°C; 90-94 °C(lit.); 90-94°C
• Hydrophobicity(logP): 1.818

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%; 98%
• Empirical Formula (Hill Notation): C9H8O4

DETAILS

Sigma Aldrich - 563331

Packaging
5 g in glass bottle