7-Bromobenzodioxole-5-carboxylic Acid - CAS 66799-93-7

Catalog:	BB033104
Product Name:	7-Bromobenzodioxole-5-carboxylic Acid
CAS:	66799-93-7
Synonyms:	7-bromo-1,3-benzodioxole-5-carboxylic acid; 7-bromo-1,3-benzodioxole-5-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	7-bromo-1,3-benzodioxole-5-carboxylic acid
Description:	7-Bromobenzodioxole-5-carboxylic Acid (CAS# 66799-93-7) is a useful research chemical.
Molecular Weight:	245.03
Molecular Formula:	C8H5BrO4
Canonical SMILES:	C1OC2=C(O1)C(=CC(=C2)C(=O)O)Br
InChI:	InChI=1S/C8H5BrO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11)
InChI Key:	HLQBEIBAXJNCPT-UHFFFAOYSA-N
Boiling Point:	373.6 °C at 760 mmHg
Density:	1.894 g/cm³
LogP:	1.87600

Publication Number	Title	Priority Date
TW-201908306-A	Heterocyclic compounds as ASK inhibitors and their applications	20170718
WO-2019015559-A1	HETEROCYCLIC COMPOUND AS ASK INHIBITOR AND USE THEREOF	20170718

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Related Functional Groups

Carbonyl Compounds

[87-88-7]
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2-(Methoxymethyl)thiazole-5-carboxylic Acid
[438616-66-1]
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[151585-93-2]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2