Basic information
- CAS
364-13-6- Standard SMILES
Nc1ccc(N)c(C(F)(F)F)c1- InChIKey
ZQQOGBKIFPCFMJ-UHFFFAOYSA-N- Molecular formula
- C7H7F3N2
- Average molar mass
- 176.14 g/mol
- Monoisotopic mass
- 176.05613272
Names & identifiers
- Preferred name
- 2-(Trifluoromethyl)-1,4-phenyldiamine
- IUPAC
- 2-(trifluoromethyl)benzene-1,4-diamine
- English name
- 2-(Trifluoromethyl)benzene-1,4-diamine
- Molecular formula
- C7H7F3N2
- Molecular weight
- 176.14
Names & synonyms
364-13-62-(Trifluoromethyl)-1,4-phenylenediamine2-(Trifluoromethyl)-1,4-phenyldiamineDTXSID30189918RefChem:462501DTXCID90112409622-251-02-(trifluoromethyl)benzene-1,4-diamine2,5-DiaminobenzotrifluorideMFCD000361011,4-Benzenediamine, 2-(trifluoromethyl)-4-amino-3-trifluoromethylaniline
Show more names
25DBTFIFLAB-BB F2108-01282,5-Diaminobenzotrifluorid2,5-Diaminobenzotrifluoride98%2,5-Diamino Trifluoromethyl Benzene2-(trifluoromethyl)-1,4-Benzenediamine
SCHEMBL670777SCHEMBL29402330SBB062022AKOS0052080432-trifluoromethyl-1,4-phenylenediamineAC-4131CS-W017414PS-8585
Database identifiers
- CAS
364-13-6- PubChem CID
- 136197
- DTXSID
DTXSID30189918- EC Number
- 622-251-0
- Nikkaji
- J1.033.514K
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Melting point
- 54 · 54-58 °C(lit.)
- Boiling point
- 150 °C · 150°C 10mm
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder to crystal
- pka
- 4.63 · 4.63±0.10(Predicted)
- color
- White to Gray to Brown
- BRN
- 2721576 · 2721576
- InChI
- 1S/C7H7F3N2/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3H,11-12H2
- InChIKey
- ZQQOGBKIFPCFMJ-UHFFFAOYSA-N
- SMILES
- Nc1ccc(N)c(c1)C(F)(F)F
- CAS DataBase Reference
- 364 · 364-13-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
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 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 CategoriesAcute Tox. 4 (11.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29215900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Uses2-(Trifluoromethyl)-1,4-phenylenediamine (2,5-Diaminobenzotrifluoride, 2-(trifluoromethyl)benzene-1,4-diamine) can be prepared from 5-acetamido-2-aminobenzotrifluoride.
General Description2-(Trifluoromethyl)-1,4-phenylenediamine (2,5-Diaminobenzotrifluoride, 2-(trifluoromethyl)benzene-1,4-diamine) can be prepared from 5-acetamido-2-aminobenzotrifluoride.
Upstream & downstream products
Upstream raw materials
Suppliers92 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
1 records
Compound notes
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