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Home> Encyclopedia > Hot Product Listed 3   > 3-(trifluoromethyl)benzoyl acetonitrile
27328-86-5 structure

3-(trifluoromethyl)benzoyl acetonitrile

Iupac Name:3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
CAS No.:27328-86-5
Molecular Weight:213.159
Molecular Formula:C10H6F3NO (isomer)
Names and Identifiers
Synonyms

2-cyano-3'-(trifluoromethyl)acetophenone 3-(Trifluoromethyl)benzoylacetonitrile 3-oxo-3-(3-(trifluoromethyl)phenyl)propanenitrile 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile # 3-oxo-3-[3-(trifluoromethyl)phenyl]propionitrile 3-trifluoromethylbenzoylacetonitrile A5314 AC1LAU3C acm27328865 AJ-12036 AKOS000180384 AX8081051 bbv-072736 beta-oxo-3-(trifluoromethyl)benzenepropanenitrile DA-0827 DTXSID40334311 en300-186991 fch030264 GEPORLBYZLQDOB-UHFFFAOYSA-N I14-30642 MAYBRIDGE1_000123 mfcd00052315 MIXCOM1_000233 MOLPORT-001-777-226 pc7586 RP12369 RTR-012285 SCHEMBL139194 ST50406979 SY023818 VZ27264 Z-3458 ZB004489 ZINC128855 zx-ap011714

Inchi
InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2
InChkey
GEPORLBYZLQDOB-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)C(F)(F)F)C(=O)CC#N
Properties
Density
1.296
Melting Point
58-60℃
Boiling Point
280 °C at 760 mmHg
Vapour
0.00389mmHg at 25°C
Refractive Index
1.469
Flash Point
123.1 °C
HS Code
2926909090
Safety and Handling
Hazard Codes
Xn
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S26;S36/37/39
Safety
R20/21/22:Harmfulbyinhalation,incontactwithskinandifswallowed.;R36/37/38:Irritatingtoeyes,respiratorysystemandskin.;
PackingGroup
III
Transport
3439
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Precursor and Product
Computational chemical data
  • Molecular Weight:213.159g/mol
  • Molecular Formula:C10H6F3NO
  • Compound Is Canonicalized:True
  • Exact Mass:213.04
  • Monoisotopic Mass:213.04
  • Complexity:289
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:40.9A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYByIYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAAAAAADASBmBAwAIAAAACY BqBSAAACAAAkAAAIiAEAAMgIoDKAFRCAIQAggAAIiY8IiMCOAAACAAAAAAAAAAQAAAAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-88938639
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  • Fax:86-571-87396431
  • Tel:86-755-33239182
  • Fax:86-755-33233381
  • Tel:86-571-85586718
  • Fax:86-571-85864795
  • Tel:+86 (0) 571 85 58 67 18
  • Fax:0086-571-85864795
  • Tel:0575-2738797
  • Fax:0575-2738800
  • Tel:44 161 406 0505
  • Fax:44 161 405 0506
  • Tel:+1-(203)-786-5436
  • Fax:+1-(203)-786-5437
  • Tel:+44 (0)1840 212137
  • Fax:+44 (0)1840 213712
  • Tel:+1-(402)-434-2775
  • Fax:+1-(402)-434-2777
 
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