2H-1,3-benzodioxole-5-carboxylic acid

• ChemBase ID: 89429
• Molecular Formular: C8H6O4
• Molecular Mass: 166.13084
• Monoisotopic Mass: 166.02660867
• SMILES: O1c2c(ccc(c2)C(=O)O)OC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
• InChIKey: VDVJGIYXDVPQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-carboxylic acid
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-carboxylic acid
• Synonyms: Piperonylic acid; 3,4-(Methylendioxy)benzoic acid; Piperonylic acid; 1,3-Benzodioxole-5-carboxylic acid 98%; 1,3-Benzodioxole-5-carboxylic acid; 3,4-(Methylenedioxy)benzoic acid; Piperonylic acid; benzo[d][1,3]dioxole-5-carboxylic acid; 1-3-Benzodioxole-5-carboxylic acid; 3,4-亚甲二氧基苯甲酸; 哌呢酸; 胡椒酸

Database IDs

• CAS Number: 94-53-1
• EC Number: 202-342-8
• MDL Number: MFCD00005830
• Beilstein Number: 150206
• Merck Index: 147477
• PubChem SID: 162076309; 24887362; 24898575
• PubChem CID: 7196

CALCULATED PROPERTIES

• Acid pKa: 4.0965943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16293132
• LogD (pH = 7.4): -1.8470147
• Log P: 1.2540622
• Molar Refractivity: 39.0811 cm^3
• Polarizability: 15.210968 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-231 °C(lit.); 229-231°C; 230-232 °C; 230-235°C

Safety Information

• Storage Warning: Irritant/Corrosive
• RTECS: DF4912765
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 98%; 98+%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H6O4

DETAILS

Sigma Aldrich - P49805

Packaging
25 g in poly bottle
5 g in glass bottle