AG003916

86776-54-7 | 4-Cyano-3-fluorophenyl-4-heptylbenzoate

AG003916

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CAS Number	86776-54-7
Catalog Number	AG003916(AGN-PC-00399I)
Chemical Name	4-Cyano-3-fluorophenyl-4-heptylbenzoate
EC Number	617-919-3
IUPAC Name	(4-cyano-3-fluorophenyl) 4-heptylbenzoate
InChI	InChI=1S/C21H22FNO2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)21(24)25-19-13-12-18(15-23)20(22)14-19/h8-14H,2-7H2,1H3
InChI Key	BJTUQNRKEMWBHS-UHFFFAOYSA-N
MDL Number	MFCD17019212
Molecular Formula	C21H22FNO2
Molecular Weight	339.4033
SMILES	C(CCCCCC)C1=CC=C(C(=O)OC2=CC(=C(C=C2)C#N)F)C=C1
Synonyms	86776-54-7, 4-CYANO-3-FLUOROPHENYL 4-HEPTYLBENZOATE, Benzoic acid, 4-heptyl-, 4-cyano-3-fluorophenyl ester, ME-7NF, SCHEMBL7908922, MFCD17019212, AKOS028114065, ZINC103638656, 4-Cyano-3-fluorophenyl-4-heptylbenzoate, AK550520, DS-19542, FT-0755326, KS-00000047, 4-Heptylbenzoic acid 4-cyano-3-fluorophenyl ester, 4-Heptyl-benzoic acid 4-cyano-3-fluorophenyl ester, Benzoicacid,4-heptyl-,4-cyano-3-fluorophenylester,

Complexity	450
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	339.163g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	339.41g/mol
Monoisotopic Mass	339.163g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number