AG003RW3

619-50-1 | Benzoic acid, 4-​nitro-​, methyl ester

AG003RW3

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CAS Number	619-50-1
Catalog Number	AG003RW3(AGN-PC-0JKAEJ)
Chemical Name	Benzoic acid, 4-​nitro-​, methyl ester
EC Number	210-599-2
IUPAC Name	methyl 4-nitrobenzoate
InChI	InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3
InChI Key	YOJAHJGBFDPSDI-UHFFFAOYSA-N
MDL Number	MFCD00007350
Molecular Formula	C8H7NO4
Molecular Weight	181.1455
NSC Number	4137
SMILES	C(=O)(OC)c1ccc(cc1)N(=O)=O
UNII	NMN8CTH864
Synonyms	Methyl 4-nitrobenzoate, 619-50-1, METHYL P-NITROBENZOATE, Benzoic acid, 4-nitro-, methyl ester, p-Nitrobenzoic acid methyl ester, Methyl-p-nitrobenzoate, Methyl-4-nitrobenzoate, Benzoic acid, p-nitro-, methyl ester, p-Carbomethoxynitrobenzene, UNII-NMN8CTH864, 4-Nitrobenzoic acid methyl ester, NSC 4137, EINECS 210-599-2, NMN8CTH864, AI3-02241, 4-nitro-benzoic acid methyl ester, YOJAHJGBFDPSDI-UHFFFAOYSA-N, MFCD00007350, Methyl p-nitro benzoate, Methyl para-nitrobenzoate, DSSTox_CID_2085, WLN: WNR DVO1, 4-Nitrobenzoic acid methyl, ACMC-209my3, AC1L1YT3, DSSTox_GSID_22085, KSC493E7N, SCHEMBL306161, ARONIS007141, CHEMBL3560114, DTXSID3022085, CTK3J3276, NSC4137, Methyl 4-nitrobenzoate, >=99%, ZINC556156, KS-00003ZA8, NSC-4137, Methyl ester of 4-Nitrobenzoic acid, Tox21_303702, ANW-34009, SBB063145, STK397387, AKOS000496631, MCULE-6162535405, RTR-021308, TRA0085530, KS-000010X8, NCGC00356938-01, AN-46662, AS-11857, CAS-619-50-1, CJ-04339, LS-38024, ZB014413, Methyl 4-nitrobenzoate, >=99.0% (GC), DB-054029, TL8003990, TR-021308, FT-0628654, N0159, ST24047938, ST45043903, AB-131/40897075, I01-0583, W-105071, Z19757043, InChI=1/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H, C8H7NO4, Benzoic acid, methyl ester, C8-H7-N-O4, CID12083,

Complexity	203
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	181.038g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	181.147g/mol
Monoisotopic Mass	181.038g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	72.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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