5-Bromobenzo[1,3]dioxole-4-carboxylic acid - CAS 72744-56-0

Name: 5-Bromobenzo[1,3]dioxole-4-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB034677
Product Name:	5-Bromobenzo[1,3]dioxole-4-carboxylic acid
CAS:	72744-56-0
Synonyms:	5-bromo-1,3-benzodioxole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-1,3-benzodioxole-4-carboxylic acid
Description:	5-Bromobenzo[1,3]dioxole-4-carboxylic acid (CAS# 72744-56-0) is a useful research chemical.
Molecular Weight:	245.03
Molecular Formula:	C8H5BrO4
Canonical SMILES:	C1OC2=C(O1)C(=C(C=C2)Br)C(=O)O
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)
InChI Key:	HDNXEXSQANVCKC-UHFFFAOYSA-N
Boiling Point:	353.188 °C at 760 mmHg
Melting Point:	169-173 °C
Purity:	95 %
Density:	1.895 g/cm³
Appearance:	White to tan solid
MDL:	MFCD00837590
LogP:	1.87600

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[2168559-63-3]C8H10ClNO2
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride
[927676-51-5]C10H6BrNO3
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021153665-A1	Novel alkyne derivative	20200130
EP-3157938-A1	Hetero functional binding systems	20140617
US-2017115285-A1	Hetero functional binding systems	20140617
WO-2015192183-A1	Hetero functional binding systems	20140617
US-10768176-B2	Hetero functional binding systems	20140617

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	243.93712
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	243.93712
Rotatable Bond Count:	1
Topological Polar Surface Area:	55.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2