AG003KZK

79326-93-5 | 4-Bromobenzenesulfonic acid hydrate

AG003KZK

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CAS Number	79326-93-5
Catalog Number	AG003KZK(AGN-PC-00UQ9O)
Chemical Name	4-Bromobenzenesulfonic acid hydrate
IUPAC Name	4-bromobenzenesulfonic acid;hydrate
InChI	InChI=1S/C6H5BrO3S.H2O/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);1H2
InChI Key	JHULXEZFSDUIRI-UHFFFAOYSA-N
MDL Number	MFCD03427177
Molecular Formula	C6H7BrO4S
Molecular Weight	255.0864
SMILES	O=S(C1=CC=C(Br)C=C1)(O)=O.[H]O[H]
Synonyms	4-Bromobenzenesulfonic acid hydrate, 79326-93-5, 4-Bromobenzenesulfonic acid monohydrate, ACMC-20ammw, Benzenesulfonic acid,4-bromo-, SCHEMBL5581959, CTK4C1224, AKOS015951412, AB1009734, AX8289430, ST2405676, TX-016959, FT-0689589, 4-Bromobenzenesulfonic acid monohydrate, 98%, 2-Aminobenzenesulfonic acid; o-Sulfanilic acid; Orthanilic acid, 138-36-3,

Complexity	211
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	253.925g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	255.082g/mol
Monoisotopic Mass	253.925g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	63.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8
Hazard statements	H314
Packing Group	Ⅱ
Precautionary statements	P280-P305+P351+P338-P310
UN Code	UN 3261

Certificate of Analysis

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