AG002AUK

1975-51-5 | Benzoic acid, 2-methyl-4-nitro-

AG002AUK

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CAS Number	1975-51-5
Catalog Number	AG002AUK(AGN-PC-0JLBUL)
Chemical Name	Benzoic acid, 2-methyl-4-nitro-
EC Number	217-828-5
IUPAC Name	2-methyl-4-nitrobenzoic acid
InChI	InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChI Key	XXXOBNJIIZQSPT-UHFFFAOYSA-N
MDL Number	MFCD00210697
Molecular Formula	C8H7NO4
Molecular Weight	181.1455
NSC Number	227948
SMILES	C1=C(C(=CC=C1[N+]([O-])=O)C(=O)O)C
Synonyms	2-Methyl-4-nitrobenzoic acid, 1975-51-5, 4-Nitro-o-toluic acid, 2-Methyl-4-nitro-benzoic acid, 2-Methyl-4-nitrobenzoicacid, 4-Nitro-2-methylbenzoic acid, Benzoic acid, 2-methyl-4-nitro-, MFCD00210697, 2-Methyl-4-nitrobenzoic acid, 98%, EINECS 217-828-5, NSC227948, PubChem8363, ACMC-1BSAB, AC1L2MNY, AC1Q5TYL, 2-Carboxy-5-nitrotoluene, AC1Q2EJ8, 2-methyl4-nitrobenzoic acid, SCHEMBL33664, 2-Methyl-4-nitrobenzic acid, KSC494O7R, 4-Carboxy-3-methylnitrobenzene, 4-Nitro-2-methyl-benzoic acid, CTK3J4778, KS-00000CFR, DTXSID90173434, XXXOBNJIIZQSPT-UHFFFAOYSA-N, ACT01040, BCP24523, ZINC1757885, ANW-23759, CL8053, FC1084, SBB052648, STK450324, 2-Methyl-4-nitrobenzoic acid, 97%, AKOS003374875, AC-3270, AN-1094, CS-W017164, LS10210, MCULE-7892247166, NSC-227948, PS-5539, RP03229, RTC-062271, TRA0062468, VZ24939, AJ-31515, AK-31675, BR-31675, SC-23170, SY004716, AB0009685, DB-024347, ST2410128, TC-062271, 4CH-013930, AM20060333, FT-0081480, FT-0647571, ST50856967, EN300-56060, MFCD00210697 (98%), A-3261, 975M515, AE-562/43336073, I01-3367, W-201730, Z1259040960, C8H7NO4, C8-H7-N-O4, CID74790, AR-1E3662, ACN-048332, A4325, 2-Methyl-4-nitrobenzoic acid, 98% - 1G 1g, 20226-08-8,

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	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number