5-(Trifluoromethyl)benzene-1,3-diamine
Basic information
- CAS
368-53-6- Standard SMILES
Nc1cc(N)cc(C(F)(F)F)c1- InChIKey
KZSXRDLXTFEHJM-UHFFFAOYSA-N- Molecular formula
- C7H7F3N2
- Average molar mass
- 176.14 g/mol
- Monoisotopic mass
- 176.05613288
Names & identifiers
- Preferred name
- 5-(Trifluoromethyl)benzene-1,3-diamine
- IUPAC
- 5-(trifluoromethyl)benzene-1,3-diamine
- English name
- 3,5-Diaminobenzotrifluoride
- Molecular formula
- C7H7F3N2
- Molecular weight
- 176.14
Names & synonyms
3,5-Diaminobenzotrifluoride5-(Trifluoromethyl)benzene-1,3-diamineRefChem:531781368-53-65-(Trifluoromethyl)-1,3-phenylenediamine3,5-BenzotrifluorodiamineMFCD000147765-(Trifluoromethyl)-1,3-benzenediamineEINECS 206-708-81,3-Benzeneamine, 5-[(trifluoromethyl)-Z89RD529KK1,3-Benzeneamine, 5-((trifluoromethyl)-
Show more names
35DBTF)-1,3-phenyL3,5-Diaminobenzotrifluoride98%3,5-Diaminobenzotrifluoride 98%5-(trifluoromethyl)-3-benzenediamine5-Trifluoromethyl-m-phenylenediamine5-TRIFLUOROMETHYL-BENZENE-1,3-DIAMINE
5-(Trifluoromethyl)-1,3-phenylenediamine, 98%Q27295135CHOLINEDIHYDROGENCITRATEToluene-3,5-diamine, alpha,alpha,alpha-trifluoro-SCHEMBL394717DTXSID4073170BENZOTRIFLUORODIAMINE, 3,5-SBB089142
Database identifiers
- CAS
368-53-6- PubChem CID
- 67781
- DTXSID
DTXSID4073170- UNII
- Z89RD529KK
- EC Number
- 206-708-8
- Nikkaji
- J213.553A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 87 · 87-89 °C(lit.)
- Boiling point
- 275 · 275.0±40.0 °C(Predicted)
- Density
- 1.2773 · 1.2773 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.66 · 3.66±0.10(Predicted)
- color
- Brown
- BRN
- 2966748 · 2966748
- InChI
- InChI=1S/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2
- InChIKey
- KZSXRDLXTFEHJM-UHFFFAOYSA-N
- SMILES
- C1(N)=CC(C(F)(F)F)=CC(N)=C1
- CAS DataBase Reference
- 368 · 368-53-6(CAS DataBase Reference)
- FDA UNII
- 89 RD529KK · Z89RD529KK
- EPA Substance Registry System
- 1 · 1,3-Benzeneamine, 5-[(trifluoromethyl)- (368-53-6)
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
Danger
H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- CZ1606000
- hs_code
- 2921511990
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
Chemistry & industry
Applications
Uses5-(Trifluoromethyl)-1,3-phenylenediamine was used in the synthesis of:hybrid materials based on new polyhedral oligomeric silsesquioxanefluorinated aromatic polyimide films
Upstream & downstream products
Downstream products
Related reactions
17 records
Compound notes
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