AG000S1B

1261797-04-9 | Benzoic acid, 2-bromo-3-iodo-, methyl ester

AG000S1B

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CAS Number	1261797-04-9
Catalog Number	AG000S1B(AGN-PC-0WANM7)
Chemical Name	Benzoic acid, 2-bromo-3-iodo-, methyl ester
IUPAC Name	methyl 2-bromo-3-iodobenzoate
InChI	InChI=1S/C8H6BrIO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,1H3
InChI Key	JPSAQWAATAFSOK-UHFFFAOYSA-N
MDL Number	MFCD11520418
Molecular Formula	C8H6BrIO2
Molecular Weight	340.9405
SMILES	BrC1=C(C(=O)OC)C=CC=C1I
Synonyms	methyl 2-bromo-3-iodobenzoate, 1261797-04-9, SCHEMBL16719435, KS-00000Z1W, MFCD11520418, ZINC169796056, FCH1404395, AS-46358, OR400525, Benzoic acid, 2-bromo-3-iodo-, methyl ester,

Complexity	174
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	339.86g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	340.942g/mol
Monoisotopic Mass	339.86g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P264-P270-P301+P312-P330
UN Code

Certificate of Analysis

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