AG003LQ4

27329-27-7 | 4-Methyl-2-nitrobenzoic acid

AG003LQ4

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CAS Number	27329-27-7
Catalog Number	AG003LQ4(AGN-PC-0JNSJK)
Chemical Name	4-Methyl-2-nitrobenzoic acid
IUPAC Name	4-methyl-2-nitrobenzoic acid
InChI	InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key	KZLLSSGOPIGKDO-UHFFFAOYSA-N
MDL Number	MFCD00033899
Molecular Formula	C8H7NO4
Molecular Weight	181.1455
NSC Number	80180
SMILES	O=C(O)C1=CC=C(C)C=C1[N+]([O-])=O
Synonyms	4-Methyl-2-nitrobenzoic acid, 27329-27-7, 4-Methyl-2-nitro-benzoic acid, Benzoic acid, 4-methyl-2-nitro-, NSC80180, ACMC-20ah3p, AC1Q5ACT, AC1L5RI5, NCIOpen2_000870, KSC494Q3L, 2-Nitro-4-methylbenzoic acid, SCHEMBL406111, Benzoic acid,4-methyl-2-nitro-, CTK3J4835, DTXSID20292061, KZLLSSGOPIGKDO-UHFFFAOYSA-N, ZINC152844, KS-00000O6U, ANW-73091, BBL101920, CL4137, MFCD00033899, NSC-80180, STL555717, 4-Methyl-2-nitrobenzoic acid, 97%, AKOS015889589, AKOS016008510, CS-W008031, DS-3929, RP24221, TRA0039467, VZ29369, AC-28539, AJ-12825, AK108403, AB0053656, RT-002209, ST2405879, FT-0619009, W-2535, J-016737, J-515712, I01-19377, 4-Methyl-2-nitrobenzoicacid, AR-1G3377, CID255027, 33017-96-8,

Complexity	223
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	1
Isotope Atom Count	0
Molecular Weight	181.147g/mol
Monoisotopic Mass	181.038g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	83.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H317
Packing Group
Precautionary statements	P280
UN Code

Certificate of Analysis

Lot Number