4-Fluoro-3-(trifluoromethyl)benzonitrile

HCID 144255

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Basic information

CAS: 67515-59-7
Standard SMILES: N#Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: CQZQCORFYSSCFY-UHFFFAOYSA-N
Molecular formula: C8H3F4N
Average molar mass: 189.11 g/mol
Monoisotopic mass: 189.02016198

Names & identifiers

Preferred name: 4-Fluoro-3-(trifluoromethyl)benzonitrile
IUPAC: 4-fluoro-3-(trifluoromethyl)benzonitrile
English name: 4-Fluoro-3-(trifluoromethyl)benzonitrile
Molecular formula: C8H3F4N
Molecular weight: 189.11

Names & synonyms

4-Fluoro-3-(trifluoromethyl)benzonitrile67515-59-7DTXSID60217859RefChem:98971DTXCID60140350642-616-8CQZQCORFYSSCFY-UHFFFAOYSA-N4-fluoro-3-trifluoromethylbenzonitrile5-cyano-2-fluorobenzotrifluorideMFCD00061284Benzonitrile, 4-fluoro-3-(trifluoromethyl)-AKOS005254945

Show more names

BUTTPARK 45\01-765-cyano-2-fluorotrifluorotolueneà,à,à,4-tetrafluoro-m-tolunitrile4-Fluoro-3-(Trifluromethyl)Benzonitrile4-fluoro-3-trifluoromethylphenylnitrile3-(TRIFLUOROMETHYL)-4-FLUOROBENZONITRILE4-Fluoro-3-(trifluoromethyl)benzonitrile97%

CS-W015971773669-57-1AC-4095PS-8416SY0067454-fluoro-3-(trifluoromethyl)benzenecarbonitrile4-Fluoro-3-trifluoromethyl-benzonitrile4-Fluoro-3-trifluoromethyl benzonitrile

Database identifiers

CAS: 67515-59-7
PubChem CID: 144255
DTXSID: DTXSID60217859
EC Number: 642-616-8
Nikkaji: J1.675.706C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 66 °C · 66 °C
Boiling point: 194 °C · 194°C
Density: 1 · 1,323 g/cm
Flash point: 193 · 193-195°C
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Almost white
Water Solubility: Insoluble in water.
BRN: 1960344 · 1960344
CAS DataBase Reference: 67515 · 67515-59-7(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: T,Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-45-36-36/37-23-9
RIDADR: 3276 · 3276
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

Safety data

ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,Xi,Xn
hazard_note: Toxic
safety_code: 26-36/37/39-45-36-36/37-23-9
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