1,3-Dimethyl-2-(trifluoromethyl)benzene
Basic information
- CAS
41818-96-6- Standard SMILES
Cc1cccc(C)c1C(F)(F)F- InChIKey
BGURHJHQZVSCHL-UHFFFAOYSA-N- Molecular formula
- C9H9F3
- Average molar mass
- 174.16 g/mol
- Monoisotopic mass
- 174.06563477
Names & identifiers
- Preferred name
- 1,3-Dimethyl-2-(trifluoromethyl)benzene
- IUPAC
- 1,3-dimethyl-2-(trifluoromethyl)benzene
- English name
- 1,3-Dimethyl-2-(trifluoromethyl)benzene
- Molecular formula
- C9H9F3
- Molecular weight
- 174.16
Names & synonyms
1,3-dimethyl-2-(trifluoromethyl)benzene41818-96-6DTXSID90602991RefChem:218719DTXCID005537482,6-DimethylbenzotrifluorideMFCD14525527SCHEMBL455674SCHEMBL4090283SCHEMBL9902679SCHEMBL9902763SCHEMBL15063903
Show more names
Benzene, 1,3-dimethyl-2-(trifluoromethyl)-
SCHEMBL16952524BGURHJHQZVSCHL-UHFFFAOYSA-NHHJVVSITJSUQBO-UHFFFAOYSA-NAKOS005257949FS-5744SY361677DB-216764E84685
Database identifiers
- CAS
41818-96-6- PubChem CID
- 20148825
- DTXSID
DTXSID90602991- Nikkaji
- J1.855.034B
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- InChI
- InChI=1S/C9H9F3/c1-6-4-3-5-7(2)8(6)9(10,11)12/h3-5H,1-2H3
- InChIKey
- BGURHJHQZVSCHL-UHFFFAOYSA-N
- SMILES
- C1(C)=CC=CC(C)=C1C(F)(F)F
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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