CAS 134227-45-5 3,4,5-Trifluorobenzonitrile (HCID 593814)

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Basic information

CAS: 134227-45-5
Standard SMILES: N#Cc1cc(F)c(F)c(F)c1
InChIKey: XFKYJMGXZXJYBS-UHFFFAOYSA-N
Molecular formula: C7H2F3N
Average molar mass: 157.09 g/mol
Monoisotopic mass: 157.01393372

Overview

structure in first source

Names & identifiers

Preferred name: 3,4,5-Trifluorobenzonitrile
IUPAC: 3,4,5-trifluorobenzonitrile
English name: 3,4,5-Trifluorobenzonitrile
Molecular formula: C7H2F3N
Molecular weight: 157.09

Names & synonyms

3,4,5-Trifluorobenzonitrile134227-45-5DTXSID10344003RefChem:485707DTXCID40295079622-872-7MFCD000749483,4,5-trifluorobenzenecarbonitrile3,4,5-Trifluoro-1-cyano benzeneBENZONITRILE, 3,4,5-TRIFLUORO-SCHEMBL1576033,4,5-trifluoro-benzonitrile

Show more names

3,4,5-carbonitrile3,4,5-Trifluorobenzo3-flurophenylacetic acid3,4,5-Trifluorocyanophenyl3,4,5-Trifluorobenzonitrile99%3,4,5-Trifluorobenzonitrile 99%3,4,5-Trifluorobenzonitrile, 97+%

SCHEMBL171106083,4,5-Trifluorobenzonitrile, 99%BBL011049CK2155SBB063861AKOS005622524AC-4108CS-W019259

Database identifiers

CAS: 134227-45-5
PubChem CID: 593814
DTXSID: DTXSID10344003
EC Number: 622-872-7

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 173

Physicochemical properties

Melting point: 45 · 45-47 °C(lit.)
Boiling point: 72 · 72-73 °C10 mm Hg(lit.)
Density: 1.2465 · 1.2465 (estimate)
Flash point: 145 °F · 145 °F
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
BRN: 7702244 · 7702244
InChI: InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
InChIKey: XFKYJMGXZXJYBS-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(F)=C(F)C(F)=C1
CAS DataBase Reference: 134227 · 134227-45-5(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H331-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H228 (83.7%): Flammable solid [Danger Flammable solids]

P210, P240, P241, 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, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Sol. 1 (83.7%)

Safety data

wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 29269090
risk_code: 11-36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: F,T,Xi,Xn
hazard_note: Toxic
safety_code: 16-33-36-26-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H315-H319-H331-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a