AG003JQ3

3113-71-1 | 3-Methyl-4-Nitrobenzoic Acid

AG003JQ3

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CAS Number	3113-71-1
Catalog Number	AG003JQ3(AGN-PC-0403YH)
Chemical Name	3-Methyl-4-Nitrobenzoic Acid
EC Number	221-479-4
IUPAC Name	3-methyl-4-nitrobenzoic acid
InChI	InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key	XDTTUTIFWDAMIX-UHFFFAOYSA-N
MDL Number	MFCD00007168
Molecular Formula	C8H7NO4
Molecular Weight	181.1455
NSC Number	28455
SMILES	C(=O)(O)c1cc(C)c(cc1)N(=O)=O
UN Number	2811
UNII	ELP258JXH0
Synonyms	3-Methyl-4-nitrobenzoic acid, 3113-71-1, 4-Nitro-m-toluic acid, Benzoic acid, 3-methyl-4-nitro-, m-Toluic acid, 4-nitro-, UNII-ELP258JXH0, 3-Methyl-4-nitrobenzoicacid, EINECS 221-479-4, MFCD00007168, NSC 28455, 3-METHYL-4-NITRO-BENZOIC ACID, ELP258JXH0, XDTTUTIFWDAMIX-UHFFFAOYSA-N, 3-Methyl-4-nitrobenzoic acid, 99%, 3-Methyl-4-nitro benzoic acid, NSC28455, PubChem8354, ACMC-209hkj, AC1L2BWI, AC1Q2EJJ, DSSTox_CID_5641, DSSTox_RID_77866, DSSTox_GSID_25641, 4-nitro-3-methylbenzoic acid, KSC223G0L, MLS002152884, SCHEMBL264768, 3 -methyl-4-nitrobenzoic acid, 4-Nitro-3-methyl-benzoic acid, benzoic acid,3-methyl-4-nitro, TPC-B002, TPC-I001, Jsp005832, CHEMBL1329280, DTXSID1025641, CTK1C3305, HMS3039I15, ZINC164899, ACT00839, EBD29864, STR05311, Tox21_200835, ANW-27041, BBL019292, NSC-28455, SBB052727, STK984107, AKOS000119341, AC-3104, AS00947, CS-W017165, LS-1170, MCULE-3101826203, RP24219, RTR-013267, TRA0083143, KS-0000006L, NCGC00091302-01, NCGC00091302-02, NCGC00258389-01, AJ-16315, AK-34623, AN-13277, AT-26380, BC676289, BR-34623, SC-03323, SMR001224497, CAS-3113-71-1, AB1002359, TL8002381, TR-013267, A5645, AM20060269, FT-0616090, M0565, ST24032651, ST50406139, M-4215, M-5836, AE-562/43460711, S04-0053, Z57914810, F2191-0047, C8H7NO4, RARECHEM AL BO 0346, Acide methyl-3-nitro-4-benzoique, ATTERCOP-CHM AT114411, C8-H7-N-O4, CID18370, 2-NITROTOLUENE-5-CARBOXYLIC ACID, 3-Methyl-4-nitrobenzoic acid, 99% - 100G 100g, 96-98-0,

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	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number