Basic information
- CAS
713-65-5- Standard SMILES
O=[N+]([O-])c1ccc(OC(F)(F)F)cc1- InChIKey
UBEIKVUMDBCCRW-UHFFFAOYSA-N- Molecular formula
- C7H4F3NO3
- Average molar mass
- 207.11 g/mol
- Monoisotopic mass
- 207.01432748
Names & identifiers
- Preferred name
- 1-Nitro-4-(trifluoromethoxy)benzene
- IUPAC
- 1-nitro-4-(trifluoromethoxy)benzene
- English name
- 4-(Trifluoromethoxy)nitrobenzene
- Molecular formula
- C7H4F3NO3
- Molecular weight
- 207.11
Names & synonyms
1-Nitro-4-(trifluoromethoxy)benzeneDTXSID10334944RefChem:1056102DTXCID90286033713-65-54-(Trifluoromethoxy)nitrobenzeneMFCD00040302P-NITROTRIFLUOROMETHOXYBENZENE4-TrifluoromethoxynitrobenzeneAlpha,alpha,alpha-trifluoro-4'-nitroanisole4-nitro-1-trifluoromethoxybenzeneBenzene, 1-nitro-4-(trifluoromethoxy)-
Show more names
TIMTEC-BB SBB0016664-nitrotrifluoromethoxybenzene4-Nitrotrifluoromrthoxybebzene4-(trifluoromrthoxy)nitrobebzene4-(trifluoromethoxy)nitrobebzeneP-NITRO (TRIFLUOROMETHOXY) BENZENE4-(Trifluoromethoxy)nitrobenzene98%
4-(Trifluoromethoxy)nitrobenzene; p-Nitrotrifluoromethoxybenzene; ?,?,?-Trifluoro-p-nitroanisolep-nitrotrifluoroanisoleSCHEMBL693976SCHEMBL16951106SCHEMBL16960281UBEIKVUMDBCCRW-UHFFFAOYSA-4-nitro-1-(trifluoromethoxy)benzeneSBB001666
Database identifiers
- CAS
713-65-5
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 15 °C · 15°C
- Boiling point
- 87 °C · 87 °C
- Density
- 1 · 1,447 g/cm3
- refractive index
- 1.467 · 1.467
- Flash point
- 87 · 87-89°C/15mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Soluble), Methanol (Sparingly)
- form
- clear liquid
- color
- Light orange to Yellow to Green
- Water Solubility
- Not miscible or difficult to mix in water.
- BRN
- 1966388 · 1966388
- InChI
- InChI=1S/C7H4F3NO3/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H
- InChIKey
- UBEIKVUMDBCCRW-UHFFFAOYSA-N
- SMILES
- C1([N+]([O-])=O)=CC=C(OC(F)(F)F)C=C1
- CAS DataBase Reference
- 713 · 713-65-5(CAS DataBase Reference)
Safety & regulation
Safety data
- hs_code
- 29093090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37-23
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses1-Nitro-4-(trifluoromethoxy)benzene can be used to manufacture tobacco flavor.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
7 records
Compound notes
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