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

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name2-CYANO-5-FLUOROBENZYL BROMIDE
IUPAC Name2-(bromomethyl)-4-fluorobenzonitrile
Molecular StructureStructure of 2-(Bromomethyl)-4-fluorobenzonitrile CAS 421552-12-7
CAS Registry Number 421552-12-7
EINECS NumberNo data available
MDL NumberMFCD08059542
Beilstein Registry NumberNo data available
Synonyms2-(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 FormulaC8H5BrFN
Molecular Weight214.034
InChIInChI=1S/C8H5BrFN/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3H,4H2
InChI KeyCHCAGFNTASDQFX-UHFFFAOYSA-N
Canonical SMILESc1cc(c(cc1F)CBr)C#N
Patent Information
Patent IDTitlePublication Date
CN106608853Dipeptidyl peptidase IV inhibitors (by machine translation)2017
EP2682110AMINATED TABLET AND MANUFACTURING METHOD THEREFOR2014
US2009/275750DIPEPTIDYL PEPTIDASE INHIBITORS2009

Physical Data

AppearanceOff-white to light brown powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityLachrymatory

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzOriginal Text (NMR Spectroscopy)
Chemical shifts1Hchloroform-d1500
Chemical shifts13Cchloroform-d175
Chemical shifts1Hchloroform-d1400
Chemical shifts1Hdimethylsulfoxide-d6400
1Hdimethylsulfoxide-d64001H 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

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2-CYANO-5-FLUOROBENZYL BROMIDE CAS 421552-12-7
Route of Synthesis (ROS) of 2-CYANO-5-FLUOROBENZYL BROMIDE CAS 421552-12-7
ConditionsYield
With potassium carbonate In acetone at 20℃;85%
With potassium carbonate In acetone at 20℃;85%
With potassium carbonate at 20℃;

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (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 CodesP261, 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.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight214.037
logP2.707
HBA1
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)23.79
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
2-CYANO-5-FLUOROBENZYL BROMIDE CAS#: 421552-12-7 is used as an intermediate of medicine (such as troxagliptin).

Buy Reagent

No reagent supplier? Send quick inquiry to ChemWhat
Want to be listed here as a reagent supplier? (Paid service) Click here to contact ChemWhat

Approved Manufacturers

Caming Pharmaceutical Ltdhttp://www.caming.com/
Want to be listed as an approved manufacturer (Free service but requires approvement)? Please download and fill out this form and send back to [email protected]

More Suppliers

Watson International Limited Send quick inquiry to Watson
Want to be listed here as a supplier? (Paid service) Click here to contact ChemWhat

Contact Us for Other Help

Contact us for other services like technology transfer, synthetic literature, sourcing, advertisement, etc. Click here to contact ChemWhat