AG00BE2B

223519-08-2 | 3-Bromo-4-methyl-5-nitrobenzoic acid methyl ester

AG00BE2B

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CAS Number	223519-08-2
Catalog Number	AG00BE2B(AGN-PC-0QYXWV)
Chemical Name	3-Bromo-4-methyl-5-nitrobenzoic acid methyl ester
IUPAC Name	methyl 3-bromo-4-methyl-5-nitrobenzoate
InChI	InChI=1S/C9H8BrNO4/c1-5-7(10)3-6(9(12)15-2)4-8(5)11(13)14/h3-4H,1-2H3
InChI Key	NKUYYWCQLGHYLF-UHFFFAOYSA-N
MDL Number	MFCD07367995
Molecular Formula	C9H8BrNO4
Molecular Weight	274.0681
SMILES	O=C(OC)C1=CC([N+]([O-])=O)=C(C)C(Br)=C1
Synonyms	223519-08-2, methyl 3-bromo-4-methyl-5-nitrobenzoate, 3-Bromo-4-methyl-5-nitrobenzoic acid methyl ester, 3-Bromo-4-mehtyl-5-nitrobenzoic acid methyl ester, 3-Bromo-4-methyl-5-nitro-benzoic acid methyl ester, SCHEMBL12774975, CTK4E9243, DTXSID90646097, MFCD07367995, ZINC14909865, AKOS015961676, AB31553, DS-6780, QC-2793, AC-14467, AJ-65496, AK139835, AB0095359, CS-0061181, W-2479, Benzoic acid,3-bromo-4-methyl-5-nitro-, methyl ester, 3-BROMO-4-METHYL-5-NITROBENZOIC ACID METHYL EST, Benzoic acid, 3-bromo-4-methyl-5-nitro-, methyl ester, 3-Bromo-4-methyl-5-nitrobenzoic acid methylester, 3-Bromo-4-methyl-5-nitro-benzoic acid methyl ester, 98% - 1G 1g,

Complexity	265
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	2
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-P305+P351+P338
UN Code

Certificate of Analysis

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