2-Fluoro-5-(trifluoromethoxy)benzonitrile

HCID 5221095

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Basic information

CAS: 886498-08-4
Standard SMILES: N#Cc1cc(OC(F)(F)F)ccc1F
InChIKey: MFLGNKVMGUFLOV-UHFFFAOYSA-N
Molecular formula: C8H3F4NO
Average molar mass: 205.11 g/mol
Monoisotopic mass: 205.01507637

Names & identifiers

Preferred name: 2-Fluoro-5-(trifluoromethoxy)benzonitrile
IUPAC: 2-fluoro-5-(trifluoromethoxy)benzonitrile
English name: 2-Fluoro-5-(trifluoromethoxy)benzonitrile
Molecular formula: C8H3F4NO
Molecular weight: 205.11

Names & synonyms

2-Fluoro-5-(trifluoromethoxy)benzonitrile886498-08-4DTXSID20411038RefChem:87090DTXCID50361890640-339-7MFCD041158942-Fluoro-5-trifluoromethoxy-benzonitrileSCHEMBL1263373SBB093425AKOS005257694JS-4258

Show more names

Benzonitrile, 2-fluoro-5-(trifluoromethoxy)-2-Cyano-1-fluoro-4-(trifluoromethoxy)benzene

SY227906DB-078090CS-0084820S108702-fluoro-5-(trifluoromethoxy)benzenecarbonitrileF329079

Database identifiers

CAS: 886498-08-4
PubChem CID: 5221095
DTXSID: DTXSID20411038
EC Number: 640-339-7

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 243

Physicochemical properties

Boiling point: 189.3 · 189.3±40.0 °C(Predicted)
Density: 1.42 · 1.42±0.1 g/cm3(Predicted)
refractive index: 1.4385 · 1.4385
storage temp.: Sealed in dry,Room Temperature
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
RIDADR: 3276 · UN3276
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301+H311+H331 (14.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (57.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (14.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (57.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (14.3%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (57.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.