2,3,4,5,6-Pentafluorophenylacetonitrile

HCID 69554CAS 653-30-5
Substructure searchFind similar structures

Basic information

Standard SMILES
N#CCc1c(F)c(F)c(F)c(F)c1F
InChIKey
YDNOJUAQBFXZCR-UHFFFAOYSA-N
Molecular formula
C8H2F5N
Average molar mass
207.1 g/mol
Monoisotopic mass
207.01074016

Names & identifiers

Preferred name
2,3,4,5,6-Pentafluorophenylacetonitrile
IUPAC
2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
English name
2,3,4,5,6-Pentafluorophenylacetonitrile
Molecular formula
C8H2F5N
Molecular weight
207.1

Names & synonyms

653-30-52,3,4,5,6-Pentafluorophenylacetonitrile(Pentafluorophenyl)acetonitrileBenzeneacetonitrile, 2,3,4,5,6-pentafluoro-L3H6KE6UX6EINECS 211-498-6NSC 612875NSC-612875DTXSID10215643RefChem:441639DTXCID40138134211-498-6
Show more names
pentaflurochlorobenzenePentafluorophenylacetonitrile98%Pentafluorophenylacetonitrile 98%2-(Pentafluorophenyl)acetonitrile2,3,4,5,6-Pentafluorobenzeneacetonitrile
Pentafluorophenylacetonitrile2-(Perfluorophenyl)acetonitrile2-(2,3,4,5,6-pentafluorophenyl)acetonitrilePentafluorobenzeneacetonitrile2,3,4,5,6-pentafluorobenzyl cyanideMFCD00013814UNII-L3H6KE6UX6SCHEMBL1020839

Database identifiers

CAS
653-30-5
PubChem CID
69554
DTXSID
DTXSID10215643
ChEMBL
CHEMBL1977371
UNII
L3H6KE6UX6
EC Number
211-498-6
Nikkaji
J205.938J

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
23.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
1
Heavy atoms
14

Physicochemical properties

Boiling point
107 · 107-111 °C17 mm Hg(lit.)
Density
1.61 g/mL · 1.61 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.439(lit.)
Flash point
230 °F · >230 °F
storage temp.
2 · Storage temp. 2-8°C
form
Liquid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.9%)

Safety data

wgk
3
ridadr
3276
hs_code
29269090
risk_code
20/21/22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS06,GHS07

Chemistry & industry

Applications · 1 item

Uses2,3,4,5,6-Pentafluorophenylacetonitrile is used as medicine and liquid crystal materials intermediates. Ortho or para substituted dimers and a mixture of trimers, tetramers and pentamers of PFPA coulb be obtained from 2,3,4,5,6-Pentafluorophenylacetonitrile.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Qi-Chem Co., Ltd.+86-041188165951 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Linked notes

Loading…