CAS 403-54-3 | 3-Fluorobenzonitrile | CAS Number 403-54-3

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403-54-3 | 3-Fluorobenzonitrile

CAS No: 403-54-3 Catalog No: AG003JH8 MDL No:MFCD00001797

Product Description

Catalog Number:

AG003JH8

Chemical Name:

3-Fluorobenzonitrile

CAS Number:

403-54-3

Molecular Formula:

C7H4FN

Molecular Weight:

121.1118

MDL Number:

MFCD00001797

IUPAC Name:

3-fluorobenzonitrile

InChI:

InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H

InChI Key:

JZTPKAROPNTQQV-UHFFFAOYSA-N

SMILES:

N#Cc1cccc(c1)F

EC Number:

206-963-5

NSC Number:

88310

Properties

Complexity:

135

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

121.033g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

121.114g/mol

Monoisotopic Mass:

121.033g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

23.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Synthesis and antitumor activity of novel pyrimidinyl pyrazole derivatives. III. Synthesis and antitumor activity of 3-phenylpiperazinyl-1-trans-propenes.	Chemical & pharmaceutical bulletin 20050201
Neutralization of methyl cation via chemical reactions in low-energy ion-surface collisions with fluorocarbon and hydrocarbon self-assembled monolayer films.	Journal of the American Society for Mass Spectrometry 20021001