Basic information
- CAS
21045-62-5- Standard SMILES
CCN(C=CC(=O)C(F)(F)F)CC- InChIKey
QKPHMBNBSBNCJN-UHFFFAOYSA-N- Molecular formula
- C8H12F3NO
- Average molar mass
- 195.18 g/mol
- Monoisotopic mass
- 195.08709849
Names & identifiers
- Preferred name
- 4-(Diethylamino)-1,1,1-trifluorobut-3-en-2-one
- IUPAC
- 4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
- English name
- 4-Diethylamino-1,1,1-trifluorobut-3-en-2-one
- Molecular formula
- C8H12F3NO
- Molecular weight
- 195.18
Names & synonyms
21045-62-54-(diethylamino)-1,1,1-trifluorobut-3-en-2-oneDTXSID90371675RefChem:288806DTXCID503227094-Diethylamino-1,1,1-trifluorobut-3-en-2-one4-(diethylamino)-1,1,1-trifluoro-3-buten-2-one4-diethylamino-1,1,1-trifluoro-3-buten-2-one(3E)-4-(Diethylamino)-1,1,1-Trifluoro-3-Buten-2-One3-Buten-2-one, 4-(diethylamino)-1,1,1-trifluoro-(E)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
Database identifiers
- CAS
21045-62-5- PubChem CID
- 2736882
- DTXSID
DTXSID90371675
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 194
Physicochemical properties
- Melting point
- 12 · 12-13°C
- Boiling point
- 97 · 97-98°C 2mm
- Density
- 1.116 · 1.116±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- refractive index
- 1.4879 · 1.4879
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 5.95 · 5.950±0.70(predicted)
- InChI
- 1S/C8H12F3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3/b6-5+
- InChIKey
- QKPHMBNBSBNCJN-AATRIKPKSA-N
- SMILES
- CCN(CC)/C=C/C(C(F)(F)F)=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H302-H319
- Precautionary statements
- 305 · P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2914120000
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H225-H302-H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Suppliers19 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
常州新氟化学有限公司0519-85528066; 13275212658 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
上海启乔生物科技有限公司021-37653318 15221675714 · [email protected]
南京凯美迪斯生物科技有限公司15722927296 · [email protected]
ATK CHEMICAL COMPANY LIMITED
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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