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Basic information
- CAS
401-79-6- Standard SMILES
Cc1cccc(C(F)(F)F)c1- InChIKey
VJYXZJGDFJJDGF-UHFFFAOYSA-N- Molecular formula
- C8H7F3
- Average molar mass
- 160.14 g/mol
- Monoisotopic mass
- 160.04998488
Names & identifiers
- Preferred name
- 3-Methylbenzotrifluoride
- IUPAC
- 1-methyl-3-(trifluoromethyl)benzene
- English name
- 3-METHYLBENZOTRIFLUORIDE
- Molecular formula
- C8H7F3
- Molecular weight
- 160.14
Names & synonyms
3-Methylbenzotrifluoride1-methyl-3-(trifluoromethyl)benzeneRefChem:504148626-022-6401-79-63-Trifluoromethyltoluene3-(Trifluoromethyl)tolueneBenzene, 1-methyl-3-(trifluoromethyl)-MFCD001901053-methyl benzotrifluorideAKOS006222503CS-W010879
Show more names
3-Me3-Methylbenzotrifuorideα,α,α-trifluoro-m-xyleneà,à,à-trifluoro-m-xylenem-Methylbenzotrifluoridem-trifluoromethyl toluene3-Methylbenzotrifluoride98%3-Methylbenzotrifluoride,97%
m-Xylene, .alpha.,.alpha.,.alpha.-trifluoro-3-methyl-1-(trifluoromethyl)benzenea,a,a-Trifluoro-m-xyleneSCHEMBL95846SCHEMBL97209SCHEMBL148048SCHEMBL457652SCHEMBL596022
Database identifiers
- CAS
401-79-6- PubChem CID
- 136246
- DTXSID
DTXSID10193139- EC Number
- 626-022-6
- Nikkaji
- J108.956K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 128
Physicochemical properties
- Boiling point
- 130 °C · 130 °C (lit.)
- Density
- 1.148 g/mL · 1.148 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.427(lit.)
- Flash point
- 80 °F · 80 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 1.148 · 1.148
- BRN
- 1938201 · 1938201
- InChI
- 1S/C8H7F3/c1-6-3-2-4-7(5-6)8(9,10)11/h2-5H,1H3
- InChIKey
- VJYXZJGDFJJDGF-UHFFFAOYSA-N
- SMILES
- Cc1cccc(c1)C(F)(F)F
- CAS DataBase Reference
- 401 · 401-79-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 2903998090
- risk_code
- 36/37/38-10
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,F
- hazard_note
- Flammable
- safety_code
- 26-36-36/37/39-16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses3-Methylbenzotrifluoride is a halogenated organic compound that is a structural component of Nek7 inhibitors, which are used in the preparation of anticancer drugs.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
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