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CAS Number: 72744-56-0
5-bromobenzo[d][1,3]dioxole-4-carboxylic acid

Structure

5-bromobenzo[d][1,3]dioxole-4-carboxylic acid
Name: 5-bromobenzo[d][1,3]dioxole-4-carboxylic acid
Synonyms:
General Information
Product Number: 72744560
CAS Registry Number:
72744-56-0
Name:
1,​3-​Benzodioxole-​4-​carboxylic acid, 5-​bromo-
5-​Bromo-​1,​3-​benzodioxole-​4-​carboxylic acid 
 
Chemical Formula: C8H5BrO4
Exact Mass: 243.94
Molecular Weight: 245.03
m/z: 243.94 (100.0%), 245.94 (98.4%), 244.94 (8.9%), 246.94 (8.7%), 247.94 (1.1%)
Elemental Analysis: C, 39.21; H, 2.06; Br, 32.61; O, 26.12
 
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
Canonical SMILES : C1OC2=C(O1)C(=C(C=C2)Br)C(=O)O
 
Thermal Properties Value Condition Note
Melting Point 167-168 °C   (1)CAS
Melting Point 166-168 °C   (2)CAS
Melting Point 166-167 °C Solv: isopropanol (67-63-0) (3)IC

Specification

98%

References
  1. (1) Bernardo, Paul H.; Journal of Medicinal Chemistry 2008, V51(21), P6699-6710 CAPLUS
  2. (2) Sit, Sing-Yuen; Bioorganic & Medicinal Chemistry 2004, V12(4), P715-734 CAPLUS
  3. (3) Dauksas, V.; Khimiya Geterotsiklicheskikh Soedinenii 1979, (9), P1183-8 CAPLUS
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