AG00CLC5

398119-27-2 | 3-Bromo-5-formyl-benzoic acid

AG00CLC5

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CAS Number	398119-27-2
Catalog Number	AG00CLC5(AGN-PC-03NYOT)
Chemical Name	3-Bromo-5-formyl-benzoic acid
IUPAC Name	3-bromo-5-formylbenzoic acid
InChI	InChI=1S/C8H5BrO3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-4H,(H,11,12)
InChI Key	NQFXEXFUWOVHGW-UHFFFAOYSA-N
MDL Number	MFCD22544371
Molecular Formula	C8H5BrO3
Molecular Weight	229.0275
SMILES	BrC=1C=C(C(=O)O)C=C(C1)C=O
Synonyms	3-BROMO-5-FORMYLBENZOIC ACID, 398119-27-2, 3-Bromo-5-formyl-benzoic acid, Benzoic acid, 3-bromo-5-formyl-, 3-formyl-5-bromo-benzoic acid, SCHEMBL1175057, NQFXEXFUWOVHGW-UHFFFAOYSA-N, MFCD22544371, ZINC95764478, AKOS024226827, AB77711, AS06289, CM10142, PS-11636, Z-8731,

Complexity	193
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	227.942g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	229.029g/mol
Monoisotopic Mass	227.942g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	54.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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