CAS 1195-45-5 | Benzene, 1-fluoro-4-isocyanato- | CAS Number 1195-45-5

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1195-45-5 | Benzene, 1-fluoro-4-isocyanato-

CAS No: 1195-45-5 Catalog No: AG000P7V MDL No:MFCD00002023

Product Description

Catalog Number:

AG000P7V

Chemical Name:

Benzene, 1-fluoro-4-isocyanato-

CAS Number:

1195-45-5

Molecular Formula:

C7H4FNO

Molecular Weight:

137.1112

MDL Number:

MFCD00002023

IUPAC Name:

1-fluoro-4-isocyanatobenzene

InChI:

InChI=1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChI Key:

DSVGFKBFFICWLZ-UHFFFAOYSA-N

SMILES:

O=C=Nc1ccc(cc1)F

EC Number:

214-799-0

NSC Number:

82348

Properties

Complexity:

146

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

137.028g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

137.113g/mol

Monoisotopic Mass:

137.028g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

29.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.8

Literature

Title	Journal
2,2'-Bis(4-fluoro-anilino)-3,3'-(3,6-dioxa-octane-1,8-di-yl)diquinazolin-4(3H)-one.	Acta crystallographica. Section E, Structure reports online 20090101
5-Butyl-amino-6-(4-fluoro-phen-yl)-7-oxo-1-p-tolyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidine-3-carbonitrile.	Acta crystallographica. Section E, Structure reports online 20080501