4-Bromo-3,5-dihydroxybenzoic Acid - CAS 16534-12-6

Catalog:	BB012185
Product Name:	4-Bromo-3,5-dihydroxybenzoic Acid
CAS:	16534-12-6
Synonyms:	4-bromo-3,5-dihydroxybenzoic acid; 4-bromo-3,5-dihydroxybenzoic acid

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Computed Properties

IUPAC Name:	4-bromo-3,5-dihydroxybenzoic acid
Description:	Fundamental chemical building block for organic synthesis.
Molecular Weight:	233.02
Molecular Formula:	C7H5BrO4
Canonical SMILES:	C1=C(C=C(C(=C1O)Br)O)C(=O)O
InChI:	InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
InChI Key:	NUTRHYYFCDEALP-UHFFFAOYSA-N
Boiling Point:	387.1 °C at 760 mmHg
Melting Point:	274-276 °C (lit.)
Flash Point:	Not applicable
Purity:	99 %
Density:	2.026 g/cm³
MDL:	MFCD00002513
LogP:	1.55850

Publication Number	Title	Priority Date
CN-112321416-A	Method for synthesizing bromocriptine intermediate 4-bromo-3, 5-dimethoxybenzoic acid	20201109
CN-112973448-A	Composite reverse osmosis membrane with chlorine resistance body, preparation method and application thereof	20191212
CN-112973449-A	Polyester composite reverse osmosis membrane with chlorine resistance and preparation method and application thereof	20191212
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
WO-2021113368-A1	Sstr5 antagonists	20191203

PMID	Publication Date	Title	Journal
16250059	20060208	A competitive molecular recognition study: syntheses and analysis of supramolecular assemblies of 3,5-dihydroxybenzoic acid and its bromo derivative with some N-donor compounds	Chemistry (Weinheim an der Bergstrasse, Germany)

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	231.93712
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	231.93712
Rotatable Bond Count:	1
Topological Polar Surface Area:	77.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7