AG000C74

116313-85-0 | Benzaldehyde, 3,​4-​dihydroxy-​5-​nitro-

AG000C74

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CAS Number	116313-85-0
Catalog Number	AG000C74(AGN-PC-0LRO64)
Chemical Name	Benzaldehyde, 3,​4-​dihydroxy-​5-​nitro-
IUPAC Name	3,4-dihydroxy-5-nitrobenzaldehyde
InChI	InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
InChI Key	BBFJODMCHICIAA-UHFFFAOYSA-N
MDL Number	MFCD00871897
Molecular Formula	C7H5NO5
Molecular Weight	183.1183
SMILES	N(=O)(=O)c1c(O)c(O)cc(c1)C=O
UNII	34J6743XV2
Synonyms	3,4-dihydroxy-5-nitrobenzaldehyde, DHNB compound, 3,4-Dihydroxy-5-nitrobenzaldehyde, 116313-85-0, 3,4-Dihydroxy-5-nitrobenzaldehdye, 3-NITRO-4,5-DIHYDROXYBENZALDEHYDE, Benzaldehyde, 3,4-dihydroxy-5-nitro-, 3,4-dihydroxy-5-nitro benzaldehyde, BRN 3283877, UNII-34J6743XV2, 3,4-Dihydroxy-5-nitro-benzaldehyde, CHEMBL1244, 34J6743XV2, AK-41288, 3,4-DIHYDROXY-5-NITROBENZALDEHYDE (RAT), Q-102830, PubChem8235, Entacapone EP Impurity C, ACMC-1BUK0, EC 441-810-8, AC1NX94P, 0-08-00-00261 (Beilstein Handbook Reference), SCHEMBL346035, ZINC2779, Jsp001164, CTK0I0924, 3,4-dihydroxy5-nitrobenzaldehyde, DTXSID60151345, BBFJODMCHICIAA-UHFFFAOYSA-N, 3,4-dihydroxy 5-nitrobenzaldehyde, 3,4-dihydroxy-5-nitrobenzaidehyde, 3.4-dihydroxy-5-nitrobenzaldehyde, KS-00000B3T, ZX-AT016121, 3,4-dihydroxy -5-nitrobenzaldehyde, 3,4-dihydroxy-5-nitrobenz-aldehyde, 3-nitro-4,5-dihydroxy benzaldehyde, AC-351, ANW-16960, BDBM50004043, CD-077, FCH920776, MFCD00871897, SBB064236, STL433372, AKOS006343240, API0004930, CS-W021800, OR10590, RP24384, AJ-08166, AN-15894, AS-12950, BC219335, CC-15724, LS-25011, SC-65567, SY032511, AB0012666, AB1007973, AX8017663, DB-012800, RT-002838, A2389, AM20020247, D3645, FT-0659770, ST24028188, MFCD00871897 (97%), 3,4-dihydroxy-5-nitrobenzaldehyde, AldrichCPR, M-2556, Z-8132, 313D850, C-34232, I01-4408, null, C7H5NO5, C7-H5-N-O5, ACN-039788, Benzaldehido, 3,4-dihidroxi-5-nitro-, CID5748957, CS-O-31468,

Complexity	213
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	183.017g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	183.119g/mol
Monoisotopic Mass	183.017g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	103A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H332-H335
Packing Group	Ⅲ
Precautionary statements	P280-P305+P351+P338-P310
UN Code	UN 2811

Certificate of Analysis

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