AG004H2X

88089-94-5 | METHYL 4-(BROMOMETHYL)-3-NITROBENZOATE

AG004H2X

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CAS Number	88089-94-5
Catalog Number	AG004H2X(AGN-PC-00MASQ)
Chemical Name	METHYL 4-(BROMOMETHYL)-3-NITROBENZOATE
IUPAC Name	methyl 4-(bromomethyl)-3-nitrobenzoate
InChI	InChI=1S/C9H8BrNO4/c1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14/h2-4H,5H2,1H3
InChI Key	HYGYRBBZOHUETE-UHFFFAOYSA-N
MDL Number	MFCD12031824
Molecular Formula	C9H8BrNO4
Molecular Weight	274.0681
SMILES	O=C(OC)C1=CC=C(CBr)C([N+]([O-])=O)=C1
Synonyms	METHYL 4-(BROMOMETHYL)-3-NITROBENZOATE, 88089-94-5, Methyl 4-bromomethyl-3-nitrobenzoate, Benzoic acid, 4-(bromomethyl)-3-nitro-, methyl ester, SCHEMBL1018568, CHEMBL1834879, CTK3B8292, DTXSID80539429, HYGYRBBZOHUETE-UHFFFAOYSA-N, KS-00000S3J, MFCD12031824, ZINC39642344, AKOS022178561, DS-8334, 4-methoxycarbonyl-2-nitrobenzyl bromide, methyl 4-(bromomethyl)-3-nitro-benzoate, AK145759, AM805255, AJ-100473, AX8283567, 4-bromomethyl-3-nitrobenzoic acid methyl ester, 4-bromomethyl-3-nitro-benzoic acid methyl ester, 3-Nitro-4-(bromomethyl)benzoic acid methyl ester, 4-(bromomethyl)-3-nitrobenzoic acid methyl ester, A842464,

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	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P280-P305+P351+P338-P310
UN Code

Certificate of Analysis

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