Basic information
- CAS
946697-36-5- Standard SMILES
CC(C)CCOc1ccc(N)cc1C(F)(F)F- InChIKey
AVSLMZBOOKAYGV-UHFFFAOYSA-N- Molecular formula
- C12H16F3NO
- Average molar mass
- 247.26 g/mol
- Monoisotopic mass
- 247.11839862
Names & identifiers
- Preferred name
- 4-(Isopentyloxy)-3-(trifluoromethyl)aniline
- IUPAC
- 4-(3-methylbutoxy)-3-(trifluoromethyl)aniline
- English name
- 4-(ISOPENTYLOXY)-3-(TRIFLUOROMETHYL)ANILINE
- Molecular formula
- C12H16F3NO
- Molecular weight
- 247.26
Names & synonyms
4-(ISOPENTYLOXY)-3-(TRIFLUOROMETHYL)ANILINE4-(3-methylbutoxy)-3-(trifluoromethyl)aniline946697-36-5AKOS005935995Benzenamine, 4-(3-methylbutoxy)-3-(trifluoromethyl)-
Database identifiers
- CAS
946697-36-5- PubChem CID
- 26189751
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Boiling point
- 308.7 · 308.7±42.0 °C(Predicted)
- Density
- 1.146 · 1.146±0.06 g/cm3(Predicted)
- pka
- 4.01 · 4.01±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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