5-bromo-2H-1,3-benzodioxole-4-carboxylic acid

• ChemBase ID: 139843
• Molecular Formular: C8H5BrO4
• Molecular Mass: 245.0269
• Monoisotopic Mass: 243.93712064
• SMILES: c1cc(c(c2c1OCO2)C(=O)O)Br
• Canonical SMILES: OC(=O)c1c(Br)ccc2c1OCO2
• InChI: InChI=1S/C8H5BrO4/c9-4-1-2-5-7(13-3-12-5)6(4)8(10)11/h1-2H,3H2,(H,10,11)
• InChIKey: HDNXEXSQANVCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2H-1,3-benzodioxole-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2H-1,3-benzodioxole-4-carboxylic acid
• Synonyms: 5-Brombenzo[1,3]dioxol-4-carbonsäure; 5-Bromobenzo[1,3]dioxole-4-carboxylic acid; 5-溴苯并[1,3]二氧杂环戊烯-4-羧酸

Database IDs

• CAS Number: 72744-56-0
• MDL Number: MFCD00837590
• PubChem SID: 24885319; 162234091
• PubChem CID: 12514106

CALCULATED PROPERTIES

• Acid pKa: 2.5891516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79491943
• LogD (pH = 7.4): -1.4845141
• Log P: 2.0228148
• Molar Refractivity: 46.7039 cm^3
• Polarizability: 18.26213 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-173 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H5BrO4

DETAILS

Sigma Aldrich - 676039

Packaging
1 g in glass bottle