AG0038AR

134308-13-7 | (3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone

AG0038AR

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CAS Number	134308-13-7
Catalog Number	AG0038AR(AGN-PC-0LEZQE)
Chemical Name	(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
IUPAC Name	(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
InChI	InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChI Key	MIQPIUSUKVNLNT-UHFFFAOYSA-N
MDL Number	MFCD00866569
Molecular Formula	C14H11NO5
Molecular Weight	273.2408
SMILES	OC=1C=C(C=C(C1O)[N+](=O)[O-])C(=O)C1=CC=C(C=C1)C
UNII	CIF6334OLY
Synonyms	3,4 Dihydroxy 5' methyl 5 nitrobenzophenone, 3,4-dihydroxy-5'-methyl-5-nitrobenzophenone, Ro 40 7592, Ro 40-7592, Ro 407592, Ro-40-7592, Ro407592, SOM0226, Tasmar, tolcapone, Tolcapone, 134308-13-7, Tasmar, Ro 40-7592, (3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone, (3,4-dihydroxy-5-nitrophenyl)(p-tolyl)methanone, Ro-40-7592, 3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone, (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone, Talcapone, UNII-CIF6334OLY, CCRIS 7904, Methanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-, CHEMBL1324, CIF6334OLY, C14H11NO5, CHEBI:63630, MFCD00866569, Ro-407592, NCGC00181767-01, DSSTox_CID_3685, DSSTox_RID_77146, DSSTox_GSID_23685, Q-201840, Tolcapone [USAN:INN], Tasmar (TN), CAS-134308-13-7, Tolcaponum, Tolcapon, Tolcapona, Tolcapone (JAN/USAN/INN), 3,4-dihydroxy-5'-methyl-5-nitrobenzophenone, tolcaponetolcapone, Tolcapone [USAN:USP:INN:BAN], TCW, AC1NFJIT, SCHEMBL33869, MLS006012044, BIDD:GT0032, GTPL6646, DTXSID3023685, Tolcapone, >=98% (HPLC), CTK8E7392, KS-00000XJL, Methanone,(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl), 3s68, MIQPIUSUKVNLNT-UHFFFAOYSA-N, HMS2089K14, HMS3652M17, HMS3715D16, BCP09156, EBD47899, ro40-7592, Tox21_112963, Tox21_302414, AC-791, BDBM50108877, BG0651, s4021, ZINC35342789, AKOS015902328, Tox21_112963_1, AN-2762, API0004441, AS-7085, CCG-221217, CS-1173, DB00323, KS-1314, NCGC00181767-02, NCGC00181767-03, NCGC00255188-01, AK671145, BC215342, CC-35089, HY-17406, LS-91226, SMR001614567, AB0012754, AX8154334, DB-013561, RT-016044, FT-0082597, FT-0631149, SW219511-1, 3,4-dihydroxy-5-nitro-4'-methylbenzophenone, 4'-methyl-3,4-dihydroxy-5-nitrobenzophenone, 5-(4-methylbenzoyl)-3-nitrobenzene-1,2-diol, C07949, D00786, W-5146, AB01275441-01, AB01275441_02, (3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone, 308T137, C-17206, SR-05000001444, (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone, SR-05000001444-1, 3,4-dihydroxyl-5-nitrobenzyl,4'-methylbenzenyl ketone, BRD-K10852020-001-01-1, I14-13303, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-methanon, Methanone,(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-, 5-[(4-METHYLPHENYL)CARBONYL]-3-NITROBENZENE-1,2-DIOL, Tolcapone, United States Pharmacopeia (USP) Reference Standard, 3,4-dihydroxy-4 inverted exclamation mark -methyl-5-nitrobenzophenone, InChI=1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H, Roche brand of tolcapone, D0Y7PG, SOM0226, C14-H11-N-O5, Ro407592, CID4659569, CS-O-11760, Ro 407592, Ro 40 7592, A2850, A4383, 3,4 Dihydroxy 5' methyl 5 nitrobenzophenone, 3,4-Dihydroxy-4?-methyl-5-nitrobenzophenone, C066340, D000077867,

Complexity	372
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	273.064g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	273.244g/mol
Monoisotopic Mass	273.064g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	103A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H410
Packing Group	Ⅲ
Precautionary statements	P273
UN Code	UN 3077

Certificate of Analysis

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