Benzenamine, 3,5-bis(trifluoromethyl)-
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Basic information
- CAS
328-74-5- Standard SMILES
Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
CDIDGWDGQGVCIB-UHFFFAOYSA-N- Molecular formula
- C8H5F6N
- Average molar mass
- 229.12 g/mol
- Monoisotopic mass
- 229.03261848
Names & identifiers
- Preferred name
- Benzenamine, 3,5-bis(trifluoromethyl)-
- IUPAC
- 3,5-bis(trifluoromethyl)aniline
- English name
- 3,5-Bis(trifluoromethyl)aniline
- Molecular formula
- C8H5F6N
- Molecular weight
- 229.12
Names & synonyms
3,5-BIS(TRIFLUOROMETHYL)ANILINE328-74-5Benzenamine, 3,5-bis(trifluoromethyl)-3,5-Bis(trifluoromethyl)benzenamine3,5-Bis-trifluoromethyl-phenylamineBRN 0654318AI3-17666EINECS 206-335-0DTXSID10598143,5-Xylidine, alpha,alpha,alpha,alpha,alpha,alpha-hexafluro-3-12-00-02498 (Beilstein Handbook Reference)RefChem:117213
Show more names
MBT-NH23,5-Bis(TrifluoroAKOS BBS-00003710TIMTEC-BB SBB0006903,5-Di(trifluorometh3,5-difluoromethylaniline3,5-Bis(trifluormethyl)aniline3,5-BIS(TRIFLUOROMETHYL)AMILINE3,5-bis(trifluoromethyl)-anilin
DTXCID2038576CDIDGWDGQGVCIB-UHFFFAOYSA-N3,5-Di(trifluoromethyl)anilineMFCD00000394Aniline, 3,5-bis(trifluoromethyl)-alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3,5-xylidineNSC 3411NSC3411
Database identifiers
- CAS
328-74-5- PubChem CID
- 9480
- DTXSID
DTXSID1059814- UNII
- LLV6H6898J
- EC Number
- 206-335-0
- Nikkaji
- J5.676F
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 198
Experimental & physicochemical properties
LogP3.57
Physicochemical properties
- Melting point
- 168.2 · 168.2-169.2 °C
- Boiling point
- 85 °C15 · 85 °C15 mm Hg(lit.)
- Density
- 1.467 g/mL · 1.467 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.434(lit.)
- Flash point
- 182 °F · 182 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Liquid
- pka
- 2.15 · 2.15±0.10(Predicted)
- Specific Gravity
- 1.473 · 1.473
- color
- Clear light yellow to yellow-brown
- Water Solubility
- Not miscible in water.
- BRN
- 654318 · 654318
- InChI
- 1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
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
H302 (15.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (15.1%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ZE9800000
- ridadr
- 2810
- hs_code
- 29214910
- risk_code
- 33-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-36
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 3,5-bis(trifluoromethyl)-: ACTIVE
Applications
Uses3,5-Bis(trifluoromethyl)aniline was found to be a highly efficient monodentate transient directing group (MonoTDG) for the palladium-catalyzed direct dehydrogenative cross-coupling of benzaldehydes with arenes.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
200 records
Compound notes
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