2-Bromo-5-fluorobenzonitrile - CAS 57381-39-2

Name: 2-Bromo-5-fluorobenzonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB029678
Product Name:	2-Bromo-5-fluorobenzonitrile
CAS:	57381-39-2
Synonyms:	2-bromo-5-fluorobenzonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-bromo-5-fluorobenzonitrile
Description:	2-Bromo-5-fluorobenzonitrile (CAS# 57381-39-2) is used in the synthesis of pyrimidine functional compounds acting as GABAAα2/α3 binding site agonists used in the treatment of anxiety disorders.
Molecular Weight:	200.01
Molecular Formula:	C7H3BrFN
Canonical SMILES:	C1=CC(=C(C=C1F)C#N)Br
InChI:	InChI=1S/C7H3BrFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H
InChI Key:	MDHNVHCZDCSTMS-UHFFFAOYSA-N
Boiling Point:	251.2 °C at 760 mmHg
Melting Point:	92-95 °C
Purity:	95 %
Density:	1.69 g/cm³
Solubility:	Soluble in methanol.
Appearance:	Powder
MDL:	MFCD00142875
LogP:	2.45988

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Related Functional Groups

Fluorinated Building Blocks

[1946823-77-3]C7H9F3N2O
[1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
[2367-82-0]C6H2F4
1,2,3,5-Tetrafluorobenzene
[1820736-42-2]C11H11ClF3N3
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[479552-94-8]C8H5F3N2O3S
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
[1018125-51-3]C12H12F3N3O2
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[452-76-6]C7H6F2
2,4-Difluorotoluene

Nitrogen Compounds

[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[32894-07-8]C9H11NS · HCl
Benzyl thioacetimidate hydrochloride
[62838-59-9]C8H12N2
1-Cyclopentyl-1H-pyrazole
[862649-86-3]C12H8ClNO5S
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol
[158387-00-9]C9H11N3O
3-Oxo-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanenitrile
[1256633-32-5]C5HN3O
4,5-Isoxazoledicarbonitrile

Other Pyrimidines

[2367-82-0]C6H2F4
1,2,3,5-Tetrafluorobenzene
[452-76-6]C7H6F2
2,4-Difluorotoluene
[13566-71-7]C10H8N2O2
4(3H)-Pyrimidinone,6-hydroxy-2-phenyl-
[551-62-2]C6H2F4
1,2,3,4-Tetrafluorobenzene
[1160246-50-3]C14H14F3N3O
2-((4-(P-Tolyl)-6-(trifluoromethyl)pyrimidin-2-yl)oxy)ethanamine
[77776-68-2]C6HCl3N4
2,4,8-Trichloropyrimido[5,4-d]pyrimidine

GHS Hazard Statement:	H302 (97.87%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021160109-A1	Dihydronaphthyridinone compound, and preparation method therefor and medical use thereof	20200213
WO-2021126693-A1	Gem-disubstituted piperidine melanocortin subtype-2 receptor (mc2r) antagonists and uses thereof	20191218
WO-2020221811-A1	Novel oxalyl piperazines active against the hepatitis b virus (hbv)	20190430
WO-2020221826-A1	Novel indole-2-carboxamides active against the hepatitis b virus (hbv)	20190430
TW-202106678-A	Novel oxalyl piperazines active against the hepatitis b virus (hbv)	20190430

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.94329
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.94329
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4