AG003B96

121-03-9 | 2-Methyl-5-nitrobenzenesulfonic acid

AG003B96

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CAS Number	121-03-9
Catalog Number	AG003B96(AGN-PC-0JK8K7)
Chemical Name	2-Methyl-5-nitrobenzenesulfonic acid
EC Number	204-445-3
IUPAC Name	2-methyl-5-nitrobenzenesulfonic acid
InChI	InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChI Key	ZDTXQHVBLWYPHS-UHFFFAOYSA-N
MDL Number	MFCD09955463
Molecular Formula	C7H7NO5S
Molecular Weight	217.1992
NSC Number	9580
SMILES	CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
UNII	JBO1Z0PMOH
Synonyms	4-nitrotoluene-2-sulfonic acid, p-nitrotoluene-o-sulfonic acid, 2-METHYL-5-NITROBENZENESULFONIC ACID, 121-03-9, 4-Nitrotoluene-2-sulfonic acid, Pntos, p-Nitrotoluene-o-sulfonic acid, 5-Nitro-o-toluenesulfonic acid, 4-Nitro-2-toluenesulfonic acid, Benzenesulfonic acid, 2-methyl-5-nitro-, 4-Nitrotoluene-2-sulphonic acid, 5-Nitro-2-methylbenzenesulfonic acid, o-Toluenesulfonic acid, 5-nitro-, UNII-JBO1Z0PMOH, Kyselina 4-nitrotoluen-2-sulfonova, NSC 9580, 2-Toluenesulfonic acid, 5-nitro, HSDB 5470, JBO1Z0PMOH, EINECS 204-445-3, BRN 2216176, p-nitrotoluol-o-sulfonic acid, p-nitrotoluene-o-sulphonic acid, Kyselina 4-nitrotoluen-2-sulfonova [Czech], 5-nitro-o-toluenesulphonic acid, 4-mitro-2-toluenesulphonic acid, CHEBI:67120, ZDTXQHVBLWYPHS-UHFFFAOYSA-N, 2-methyl-5-nitro-benzenesulfonic acid, 2-methyl-5-nitrobenzenesulphonic acid, 5-nitro-2-methylbenzenesulphonic acid, DSSTox_CID_6975, DSSTox_RID_78271, DSSTox_GSID_26975, W-108462, 2-methyl-5-nitrobenzenesulfonate, CAS-121-03-9, ACMC-20anqo, p-Nitrotoluolsulfosaure, AC1Q2LUN, AC1Q6WIH, 6671-50-7, EC 204-445-3, WLN: WSQR B1 ENW, AC1L1R1G, 3-11-00-00173 (Beilstein Handbook Reference), P-Nitrotoluene Sulphonic Acid, SCHEMBL709336, p-nitrotoluene-2-sulphonic acid, CHEMBL3183957, DTXSID4026975, CTK2F7699, KS-00000YZA, ZDTXQHVBLWYPHS-UHFFFAOYSA-, NSC9580, p-Nitro Toluene-2-Sulfonic Acid, CS-M3300, NSC-9580, ZINC1700068, Tox21_202190, Tox21_303151, SBB056747, AKOS003241755, FCH1320538, MCULE-1154432570, 2-methyl-5-nitro-1-benzenesulfonic acid, 2-methyl-5-nitrobenzene-1-sulfonic acid, NCGC00249182-01, NCGC00257106-01, NCGC00259739-01, AJ-30447, AK112779, AN-43374, LS-32018, o-Toluenesulfonic acid, 5-nitro- (8CI), 4-nitrotoluene-2-sulfonic acid, AldrichCPR, AX8004877, DB-041599, RT-001968, ST2417078, FT-0619305, N0277, ST50981581, I14-44032, 4-Nitrotoluene-2-sulfonic acid 10 microg/mL in Acetonitrile, InChI=1/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13), Not Available, C7H7NO5S, CID8458, C7-H7-N-O5-S, AR-1G4147, 68140-80-7,

Complexity	314
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	217.004g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	217.195g/mol
Monoisotopic Mass	217.004g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	109A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H290-H314
Precuationary statements	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501
Siginal words

Certificate of Analysis

Lot Number