5-(3,5-Difluorobenzyl)-2-fluorobenzonitrile

HCID 44134259

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1108745-25-0
Standard SMILES: N#Cc1cc(Cc2cc(F)cc(F)c2)ccc1F
InChIKey: RWGYBBYLYLUHJF-UHFFFAOYSA-N
Molecular formula: C14H8F3N
Average molar mass: 247.21 g/mol

Names & identifiers

Preferred name: 5-(3,5-Difluorobenzyl)-2-fluorobenzonitrile
IUPAC: 5-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrile
English name: 5-(3,5-difluorobenzyl)-2-fluorobenzonitrile
Molecular formula: C14H8F3N
Molecular weight: 247.22

Names & synonyms

5-(3,5-difluorobenzyl)-2-fluorobenzonitrile1108745-25-0RefChem:529711849-911-25-[(3,5-difluorophenyl)methyl]-2-fluorobenzonitrileMFCD28129097C14H8F3NSCHEMBL3512960SCHEMBL30128532RWGYBBYLYLUHJF-UHFFFAOYSA-NAC2938AKOS028113456

Show more names

(3,5-difluorobenzyl)-2-fluorobenzonitrileBenzonitrile, 5-[(3,5-difluorophenyl)methyl]-2-fluoro-

DA-38724SY060685CS-01309035-(3,5-Difluoro-benzyl)-2-fluoro-benzonitrileF6080985-[(3,5-difluorophenyl)methyl]-2-fluoro-benzonitrile

Database identifiers

CAS: 1108745-25-0
PubChem CID: 44134259
EC Number: 849-911-2
Nikkaji: J2.720.024I

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 314

Physicochemical properties

Boiling point: 317.2 · 317.2±37.0 °C(Predicted)
Density: 1.29 · 1.29±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315-H302+H312+H332
Precautionary statements: 301 · P301+P312-P302+P352-P305+P351+P338
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

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1A (100%)

Safety data

hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H315-H302+H312+H332
Precautionary statements: P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses5-(3,5-difluorobenzyl)-2-fluorobenzonitrile is an intermediates of Entrectinib,we are the manufacturer of this product with high quality and better price.we own a R&D center (1200 square meter),Poilt base and factory under the standard of cGMP.

Upstream & downstream products

Upstream raw materials

5-[(3,5-Difluorophenyl)hydroxymethyl]-2-fluorobenzonitrile 3-Cyano-4-fluorobenzeneboronic acid 3,5-Difluorobenzyl bromide

Suppliers57 total

Hangzhou Milon Pharmatech Co.,Ltd.+86-18083715844 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]

Related reactions

16 records

New reaction record

HRID 309973As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 512942As productuspto-grants-2015_08

HRID 512943As reactantuspto-grants-2015_08

HRID 571897As productuspto-grants-2015_05

HRID 571898As reactantuspto-grants-2015_05

HRID 951645As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1186579As productuspto-grants-2014_03

HRID 1186580As reactantuspto-grants-2014_03

Compound notes

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