4-Cyano-3-fluorobenzyl bromide

HCID 2778466

Notes Reactions

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Basic information

CAS: 222978-03-2
Standard SMILES: N#Cc1ccc(CBr)cc1F
InChIKey: DJOXAJDFHGJTAP-UHFFFAOYSA-N
Molecular formula: C8H5BrFN
Average molar mass: 214.03 g/mol
Monoisotopic mass: 212.95893948

Names & identifiers

Preferred name: 4-Cyano-3-fluorobenzyl bromide
IUPAC: 4-(bromomethyl)-2-fluorobenzonitrile
English name: 4-(Bromomethyl)-2-fluorobenzonitrile
Molecular formula: C8H5BrFN
Molecular weight: 214.03

Names & synonyms

4-Cyano-3-fluorobenzyl bromideRefChem:522210801-584-74-(bromomethyl)-2-fluorobenzonitrile222978-03-24-bromomethyl-2-fluoro-benzonitrileMFCD03094323Trelagliptin Impurity 94-cyano-3-fluorobenzylbromideSCHEMBL2401334-cyano-3-fluoro benzyl bromideCK1004

Show more names

4-Cyano-3-fluorobenzylbromide98%4-Cyano-3-fluorobenzyl bromide 98%Benzonitrile, 4-(bromomethyl)-2-fluoro-4-(Bromomethyl)-2-fluorobenzonitrile 98%4-Cyano-3-fluorobenzyl bromide, alpha-Bromo-2-fluoro-p-tolunitrile

AKOS009159229AB133234-Bromomethyl-2-fluorobenzonitrileBB 0261981A8160944-cyano-3-fluoro-benzylbromideDTXSID403809544-Bromomethy-2-fluorobenzonitrile

Database identifiers

CAS: 222978-03-2
PubChem CID: 2778466
DTXSID: DTXSID40380954
EC Number: 801-584-7

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 44 · 44-45 °C
Boiling point: 275.6 · 275.6±30.0 °C(Predicted)
Density: 1.59 · 1.59±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Methanol (Slightly)
form: Solid
color: Off-White
Sensitive: Lachrymatory
Symbol(GHS): 5 · GHS05,GHS07,GHS08
Signal word: Danger
Hazard statements: 314 · H314-H334
Precautionary statements: 271 · P271-P260-P280
Hazard Codes: C,Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36/37
Hazard Note: Corrosive/Lachrymatory
HS Code: 2926907090 · 2926907090

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (97.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2926907090
risk_code: 20/21/22
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08
hazard_code: C,Xn
hazard_note: Corrosive/Lachrymatory
safety_code: 36/37
Hazard statements: H314-H334
Precautionary statements: P271-P260-P280

Chemistry & industry

Applications

Uses4-(Bromomethyl)-2-fluorobenzonitrile is a useful building block for the preparation and optimization of the highly selective GLUT1 inhibitor, BAY-876.

Upstream & downstream products

Upstream raw materials

4-Cyano-3-fluorobenzoyl chloride Propanentrile,2,2'-[(1E)-1,2-diazenediyl]bis(2-methylpropionitrile)4-Bromo-3-fluorobenzoic acid 2-Fluoro-4-(hydroxymethyl)benzonitrile 1,1'-Azobis(cyanocyclohexane)(4-Bromo-3-fluorophenyl)methanol Methyl 4-cyano-3-fluorobenzoate 4-Cyano-3-fluorobenzoic acid 2-Fluoro-4-methylbenzonitrile 4-Bromo-3-fluorotoluene N-Bromosuccinimide Dimethyl sulfide

Suppliers95 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

Related reactions

51 records

New reaction record

HRID 135662As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 136275As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 277770As productuspto-grants-2002_03

HRID 278159As productuspto-grants-2002_03

HRID 278174As reactantuspto-grants-2002_03

HRID 278190As productuspto-grants-2002_03

HRID 379036As productuspto-grants-2001_10

HRID 379037As reactantuspto-grants-2001_10

Compound notes

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