AG002ZT0

3034-94-4 | Benzene, 1-ethynyl-3-nitro-

AG002ZT0

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CAS Number	3034-94-4
Catalog Number	AG002ZT0(AGN-PC-0JLQ0Z)
Chemical Name	Benzene, 1-ethynyl-3-nitro-
EC Number	221-232-0
IUPAC Name	1-ethynyl-3-nitrobenzene
InChI	InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H
InChI Key	JOUOQPWPDONKKS-UHFFFAOYSA-N
MDL Number	MFCD02181150
Molecular Formula	C8H5NO2
Molecular Weight	147.1308
SMILES	C1=C(C=CC=C1[N+]([O-])=O)C#C
Synonyms	3-Nitrophenylacetylene, 1-Ethynyl-3-nitrobenzene, 3034-94-4, Benzene, 1-ethynyl-3-nitro-, EINECS 221-232-0, m-nitrophenylacetylene, AC1L2QWB, AC1Q1ZTM, 1-ethynyl-3-nitro-benzene, Benzene,1-ethynyl-3-nitro-, SCHEMBL1477030, DTXSID9062807, CTK4G5017, JOUOQPWPDONKKS-UHFFFAOYSA-N, KS-00000L3P, ZINC1433326, ANW-51385, BBL101161, MFCD02181150, STL554957, AKOS005257078, AB11482, CS-W004347, GS-4365, RP01508, AJ-25916, AK-29115, BC204753, BR-29115, CJ-04981, SY009354, ST2408770, TR-033206, 4CH-014006, FT-0649306, W5280, MFCD02181150 (95%), N14260, S-4237, 034N944, I01-8888, J-504618, 1-(3-Nitrophenyl)ethyne, C8H5NO2, C8-H5-N-O2, CID76432, AR-1C3074, ACN-046361, Benzene, 1-ethynyl-3-nitro- (6CI, 7CI, 8CI, 9CI), 31460-72-7,

Complexity	198
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	147.032g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	147.133g/mol
Monoisotopic Mass	147.032g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	45.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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