3- (3-Fluorophenyl) benzonitrile

CAT: 0127-PC902445-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-PC902445-01Size:1 g

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CAS Number

893734-83-3

MDL Number

MFCD05981494

Purity

98%

Smiles

Fc1cccc(c1)c2cccc(c2)C#N

Chemical Information

3-(3-Fluorophenyl)benzonitrile

CAS Number	893734-83-3
PubChem CID	1394194
IUPAC Name	3-(3-fluorophenyl)benzonitrile
Molecular Formula	C13H8FN
Molecular Weight	197.21
XLogP	3.4
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	255

SMILES

C1=CC(=CC(=C1)C2=CC(=CC=C2)F)C#N

InChI

InChI=1S/C13H8FN/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-8H

InChIKey

OADAGVXZMGUYAH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 893734-83-3

CID: 1394194

Formula: C13H8FN

MW: 197.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	197.21
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	197.064077422
Monoisotopic Mass	197.064077422
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	255
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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Catalog	Name
422668-01	3- (3-Fluorophenyl) benzonitrile
428871-01	4- (3-Fluorophenyl) benzonitrile
413447-01	2- (3-Fluorophenyl) benzonitrile
422889-01	3- (4-Fluorophenyl) benzonitrile
429812-01	4-[ (3-Fluorophenyl) carbonyl]benzonitrile
422623-01	3- (3-Chloro-5-fluorophenyl) benzonitrile
422614-01	3- (3-Chloro-4-fluorophenyl) benzonitrile
428808-01	4- (3-Chloro-5-fluorophenyl) benzonitrile
413407-01	2- (3-Chloro-4-fluorophenyl) benzonitrile
413414-01	2- (3-Chloro-5-fluorophenyl) benzonitrile