Basic information
- CAS
866154-72-5- Standard SMILES
O=C(O)C=Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1- InChIKey
IRUSGBYUQMLOHR-UHFFFAOYSA-N- Molecular formula
- C16H10F3NO5
- Average molar mass
- 353.25 g/mol
- Monoisotopic mass
- 353.05110691
Names & identifiers
- Preferred name
- (E)-3-{3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl}-2-propenoic acid
- IUPAC
- 3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
- English name
- (E)-3-{3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl}-2-propenoic acid
- Molecular formula
- C16H10F3NO5
- Molecular weight
- 353.25
Names & synonyms
3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic Acid(E)-3-{3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl}-2-propenoic acidAKOS0302536092-Propenoic acid, 3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-
Database identifiers
- CAS
866154-72-5- PubChem CID
- 3661416
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 517
Physicochemical properties
- Boiling point
- 449.1 · 449.1±45.0 °C(Predicted)
- Density
- 1.465 · 1.465±0.06 g/cm3(Predicted)
- pka
- 4.3 · 4.30±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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