AG001Y37

168473-87-8 | Benzoic acid, 4-bromo-3-nitro-, ethyl ester

AG001Y37

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CAS Number	168473-87-8
Catalog Number	AG001Y37(AGN-PC-0JRH08)
Chemical Name	Benzoic acid, 4-bromo-3-nitro-, ethyl ester
IUPAC Name	ethyl 4-bromo-3-nitrobenzoate
InChI	InChI=1S/C9H8BrNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChI Key	HWABKOBGQZQMAL-UHFFFAOYSA-N
MDL Number	MFCD09972120
Molecular Formula	C9H8BrNO4
Molecular Weight	274.0681
SMILES	O=C(OCC)C1=CC=C(Br)C([N+]([O-])=O)=C1
Synonyms	ethyl 4-bromo-3-nitrobenzoate, 168473-87-8, Benzoicacid, 4-bromo-3-nitro-, ethyl ester, AC1L9ZJT, ACMC-209dy6, SCHEMBL9118439, ethyl 4-bromo-3-nitro-benzoate, CTK4D3003, DTXSID90332584, ZINC6403705, ANW-22348, BBL025128, CE-492, MFCD09972120, STL289909, AKOS008951247, MCULE-7854760488, RTR-007322, 4-Bromo-3-nitrobenzoic acid, ethyl ester, AJ-56159, CJ-12986, AB1007657, ST2419346, TR-007322, FT-0708190, H7085, V3712, Benzoic acid, 4-bromo-3-nitro-, ethyl ester, B-3156, J-010462, I01-10754, null, C9H8BrNO4, AIDS019403, CID458966, ETHYL4-BROMO-3-NITROBENZOATE,

Complexity	253
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	272.964g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	274.07g/mol
Monoisotopic Mass	272.964g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	72.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
UN Code

Certificate of Analysis

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