3-(Trifluoromethyl)benzoylacetonitrile

HCID 520304

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 27328-86-5
Standard SMILES: N#CCC(=O)c1cccc(C(F)(F)F)c1
InChIKey: GEPORLBYZLQDOB-UHFFFAOYSA-N
Molecular formula: C10H6F3NO
Average molar mass: 213.16 g/mol
Monoisotopic mass: 213.0401483

Names & identifiers

Preferred name: 3-(Trifluoromethyl)benzoylacetonitrile
IUPAC: 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
English name: 3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE
Molecular formula: C10H6F3NO
Molecular weight: 213.16

Names & synonyms

3-(TRIFLUOROMETHYL)BENZOYLACETONITRILERefChem:496380641-235-427328-86-53-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile3-oxo-3-(3-(trifluoromethyl)phenyl)propanenitrile2-Cyano-3'-(trifluoromethyl)acetophenone3-TrifluoromethylbenzoylacetonitrileMFCD000523153-Oxo-3-(3-trifluoromethyl-phenyl)-propionitrile2-Cyano-3 inverted exclamation mark -(trifluoromethyl)acetophenone3-(Frifluorome

Show more names

3-(triflouromethyl)benzoylacetonitrile3-(Trifluoromethyl)benzoylacetonitrile97%3-(Trifluoromethyl)benzoylacetonitrile 97%β-Oxo-3-(trifluoromethyl)benzenepropanenitrileBenzenepropanenitrile, β-oxo-3-(trifluoromethyl)-3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile, 3-(Cyanoacetyl)benzotrifluoride, 3-(2-Cyanoethanoyl)benzotrifluoride

3-(Frifluoromethyl)benzoylacetonitrileMaybridge1_000123MixCom1_000233SCHEMBL139194orb3030886SCHEMBL30951019DTXSID40334311Fr13220

Database identifiers

CAS: 27328-86-5
PubChem CID: 520304
DTXSID: DTXSID40334311
EC Number: 641-235-4
Nikkaji: J1.494.702G

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 289

Physicochemical properties

Melting point: 60 · 60-62°C
Boiling point: 280 · 280.0±40.0 °C(Predicted)
Density: 1.296 · 1.296±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Storage temp. -20°C
solubility: Chloroform (Very Slightly), DMSO (Slightly)
form: solid
pka: 7.04 · 7.04±0.10(Predicted)
color: Cream to yellow
BRN: 2373428 · 2373428
CAS DataBase Reference: 27328 · 27328-86-5(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Hazard Codes: T
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · 3439
Hazard Note: Toxic
HazardClass: IRRITANT
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (20%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (20%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (80%): 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, 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 5 reports by companies from 2 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.