AG004JII

86776-52-5 | 4-Cyano-3-fluorophenyl 4-butylbenzoate

AG004JII

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CAS Number	86776-52-5
Catalog Number	AG004JII(AGN-PC-00NSIU)
Chemical Name	4-Cyano-3-fluorophenyl 4-butylbenzoate
EC Number	617-918-8
IUPAC Name	(4-cyano-3-fluorophenyl) 4-butylbenzoate
InChI	InChI=1S/C18H16FNO2/c1-2-3-4-13-5-7-14(8-6-13)18(21)22-16-10-9-15(12-20)17(19)11-16/h5-11H,2-4H2,1H3
InChI Key	IBUUMDHMTARCSQ-UHFFFAOYSA-N
MDL Number	MFCD11053362
Molecular Formula	C18H16FNO2
Molecular Weight	297.3235
SMILES	O=C(OC1=CC=C(C#N)C(F)=C1)C2=CC=C(CCCC)C=C2
Synonyms	4-Cyano-3-fluorophenyl 4-butylbenzoate, 86776-52-5, 4-butylbenzoic acid 4-cyano-3-fluorophenyl ester, 4-Butyl-benzoic acid 4-cyano-3-fluoro-phenyl ester, SCHEMBL4650768, CTK5F7185, DTXSID70548207, MFCD11053362, ZINC34140340, CS-W012148, 4-Cyano-3-fluorophenyl=4-butylbenzoate, KS-00000O35, 4-Cyano-3-fluorophenyl 4-n-butylbenzoate, AK307728, DS-11415, 4'-Cyano-3'-fluorophenyl-4-butylbenzoate, 4-cyano-3-fluorophenyl 4-n-butylbenzoate, 97%, Benzoic acid, 4-butyl-, 4-cyano-3-fluorophenyl ester, Benzoic acid, 4-butyl-,4-cyano-3-fluorophenyl ester, 4-Cyano-3-fluorophenyl4-butylbenzoate, C3341, 4-Cyano-3-fluorophenyl 4-n-butylbenzoate, 97% 1g,

Complexity	409
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	297.117g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	297.329g/mol
Monoisotopic Mass	297.117g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	5

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number