3-Bromo-4-(methylsulfonyl)benzoic Acid - CAS 39058-84-9

Catalog:	BB023828
Product Name:	3-Bromo-4-(methylsulfonyl)benzoic Acid
CAS:	39058-84-9
Synonyms:	3-bromo-4-methylsulfonylbenzoic acid; 3-bromo-4-methylsulfonylbenzoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3-bromo-4-methylsulfonylbenzoic acid
Description:	3-Bromo-4-(methylsulfonyl)benzoic Acid (CAS# 39058-84-9) is a useful research chemical.
Molecular Weight:	279.11
Molecular Formula:	C8H7BrO4S
Canonical SMILES:	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)Br
InChI:	InChI=1S/C8H7BrO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:	KTVNPQRQWOOMGI-UHFFFAOYSA-N
Boiling Point:	477.376 °C at 760 mmHg
Density:	1.745 g/cm³
LogP:	2.63160

Publication Number	Title	Priority Date
CN-1071757-C	Pyrazol-4 -yl -benzoyl derivatives	19950224
CN-1175951-A	Pyrazol-4 -yl -benzoyl derivatives	19950224
CZ-247397-A3	The pyrazolylbenzoyl derivative, the process for its preparation and the herbicidal composition containing it	19950224
CZ-267297-A3	Herbicidal benzoyl derivatives	19950224
CZ-293254-B6	A pyrazolylbenzoyl derivative, a process for its preparation, a herbicidal composition thereof and a method for controlling undesired plants	19950224

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]
1-(2-Cyanophenyl)urea
[69616-74-6]
2',4-Dihydroxy-3',4',6'-trimethoxychalcone

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

Complexity:	319
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	277.92484
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	277.92484
Rotatable Bond Count:	2
Topological Polar Surface Area:	79.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4