2-CYANO-5-FLUOROBENZYL BROMIDE CAS#: 421552-12-7

2-CYANO-5-FLUOROBENZYL BROMIDE CAS#: 421552-12-7; ChemWhat Code: 17066

Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

Patent Information
Patent ID	Title	Publication Date
CN106608853	Dipeptidyl peptidase IV inhibitors (by machine translation)	2017
EP2682110	AMINATED TABLET AND MANUFACTURING METHOD THEREFOR	2014
US2009/275750	DIPEPTIDYL PEPTIDASE INHIBITORS	2009

Appearance	Off-white to light brown powder
Solubility	No data available
Flash Point	No data available
Refractive index	No data available
Sensitivity	Lachrymatory

Description (NMR Spectroscopy)	Nucleus (NMR Spectroscopy)	Solvents (NMR Spectroscopy)	Frequency (NMR Spectroscopy), MHz	Original Text (NMR Spectroscopy)
Chemical shifts	1H	chloroform-d1	500
Chemical shifts	13C	chloroform-d1	75
Chemical shifts	1H	chloroform-d1	400
Chemical shifts	1H	dimethylsulfoxide-d6	400
	1H	dimethylsulfoxide-d6	400	¹H NMR (400 MHz, DMSO-dβ) δ ppm 4.79 (s, 2 H), 7.44 (dt, J=8.59, 2.69 Hz, 1 H), 7.68 (dd, J=9.53, 2.55 Hz, 1 H), 8.01 (dd, J=8.59, 5.64 Hz, 1 H).

Description (IR Spectroscopy)

ATR (attenuated total reflectance), Bands

Description (Mass Spectrometry)

gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum

Conditions	Yield
With potassium carbonate In acetone at 20℃;	85%
With potassium carbonate In acetone at 20℃;	85%
With potassium carbonate at 20℃;

Pictogram(s)
Signal	Warning
GHS Hazard Statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes	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 (The corresponding statement to each P-code can be found at the GHS Classification page.)

Transportation	NONH for all modes of transport
	Under the room temperature and away from light
HS Code	No data available
Storage	Under the room temperature and away from light
Shelf Life	2 years
Market Price	USD

Use Pattern

2-CYANO-5-FLUOROBENZYL BROMIDE CAS#: 421552-12-7 is used as an intermediate of medicine (such as troxagliptin).


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Approved Manufacturers
Caming Pharmaceutical Ltd	http://www.caming.com/
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Product Name	2-CYANO-5-FLUOROBENZYL BROMIDE
IUPAC Name	2-(bromomethyl)-4-fluorobenzonitrile
Molecular Structure
CAS Registry Number	421552-12-7
EINECS Number	No data available
MDL Number	MFCD08059542
Beilstein Registry Number	No data available
Synonyms	2-(bromomethyl)-4-fluorobenzonitrile, 2-(bromomethyl)-4-flurobenzonitrile, 2-bromomethyl-4-fluorobenzonitrile, 2-cyano-5-fluorobenzyl bromide, 5-fluoro-2-cyanobenzyl bromide, 2-cyno-5-fluorobenzyl bromide, 2-bromomethyl-4-fluoro-benzonitrile
Molecular Formula	C₈H₅BrFN
Molecular Weight	214.034
InChI	InChI=1S/C8H5BrFN/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3H,4H2
InChI Key	CHCAGFNTASDQFX-UHFFFAOYSA-N
Canonical SMILES	c1cc(c(cc1F)CBr)C#N