5-Bromoisophthalic acid - CAS 23351-91-9

Catalog:	BB018015
Product Name:	5-Bromoisophthalic acid
CAS:	23351-91-9
Synonyms:	1,3-Benzenedicarboxylic acid, 5-bromo-; 5-Bromo-1,3-benzenedicarboxylic acid; Isophthalic acid, 5-bromo-

Technical Data

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Literatures

Computed Properties

IUPAC Name:	5-bromobenzene-1,3-dicarboxylic acid
Molecular Weight:	245.03
Molecular Formula:	C8H5BrO4
Canonical SMILES:	C1=C(C=C(C=C1C(=O)O)Br)C(=O)O
InChI:	InChI=1S/C8H5BrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChI Key:	JATKASGNRMGFSW-UHFFFAOYSA-N
Boiling Point:	452.1±40.0°C at 760 mmHg
Melting Point:	275-277°C
Purity:	≥95%
Density:	1.875±0.06 g/cm3
Solubility:	Soluble in Ethyl Acetate
Appearance:	White to Almost White Powder to Crystal
Storage:	Store at RT
MDL:	MFCD00152019
LogP:	1.84550

Publication Number	Title	Priority Date
KR-20200127963-A	A method for regulating the absorption and release of functional materials using metalorganic frameworks	20201105
CN-111793213-A	Modified chlorinated paraffin, preparation method thereof and application thereof in PVC (polyvinyl chloride) products	20200619
CN-111849556-A	Modified chlorinated paraffin, and preparation method and application thereof	20200619
EP-3896521-A1	Polymer, photosensitive resin composition, patterning method, method of forming cured film, interlayer insulating film, surface protective film, and electronic component	20200414
US-2021317268-A1	Polymer, photosensitive resin composition, patterning method, method of forming cured film, interlayer insulating film, surface protective film, and electronic component	20200414

PMID	Publication Date	Title	Journal
22346835	20120201	μ-1,4-Bis(pyridin-4-ylmeth-yl)piperazine-κN:N'-bis-[aqua-bis-(3-bromo-5-carb-oxy-benzoato-κO)copper(II)]	Acta crystallographica. Section E, Structure reports online
21582993	20090507	Poly[aqua[μ(2)-1,2-bis-(imidazol-1-yl-methyl)benzene-κN:N](μ(2)-5-bromo-benzene-1,3-dicarboxyl-ato-κO,O:O)nickel(II)]	Acta crystallographica. Section E, Structure reports online
21202819	20080628	catena-Poly[[tripyridine-nickel(II)]-μ-5-bromo-isophthalato]	Acta crystallographica. Section E, Structure reports online

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Carbonyl Compounds

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GHS Hazard Statement:	H301 (86.67%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	206
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:	2
Isotope Atom Count:	0
Monoisotopic Mass:	243.93712
Rotatable Bond Count:	2
Topological Polar Surface Area:	74.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7