4-(Bromomethyl)-2-fluorobenzonitrile - CAS 222978-03-2

Catalog:	BB017517
Product Name:	4-(Bromomethyl)-2-fluorobenzonitrile
CAS:	222978-03-2
Synonyms:	4-(bromomethyl)-2-fluorobenzonitrile; 4-(bromomethyl)-2-fluorobenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	4-(bromomethyl)-2-fluorobenzonitrile
Description:	4-(Bromomethyl)-2-fluorobenzonitrile (CAS# 222978-03-2) is a useful building block for the preparation and optimization of the highly selective GLUT1 inhibitor, BAY-876.
Molecular Weight:	214.03
Molecular Formula:	C8H5BrFN
Canonical SMILES:	C1=CC(=C(C=C1CBr)F)C#N
InChI:	InChI=1S/C8H5BrFN/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3H,4H2
InChI Key:	DJOXAJDFHGJTAP-UHFFFAOYSA-N
Boiling Point:	86.5 °C at 760 mmHg
Density:	1.24 g/cm³
LogP:	2.59228

Publication Number	Title	Priority Date
CN-108976227-B	Benzothiazine-4-ketone compound containing basic bridged ring segment and preparation method thereof	20170602
AU-2017382888-A1	Ectonucleotidase inhibitors and methods of use thereof	20161222
CA-3047988-A1	Ectonucleotidase inhibitors and methods of use thereof	20161222
CN-110402249-A	Extracellular nucleotides enzyme inhibitor and its application method	20161222
EP-3558998-A1	Ectonucleotidase inhibitors and methods of use thereof	20161222

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Related Functional Groups

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GHS Hazard Statement:	H302+H312+H332 (97.44%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.95894
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.95894
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3