Basic information
- CAS
685853-98-9- Standard SMILES
CN1CCN(c2ccc(C(F)(F)F)cc2N)CC1- InChIKey
COSZABZQSFPDEA-UHFFFAOYSA-N- Molecular formula
- C12H16F3N3
- Average molar mass
- 259.27 g/mol
- Monoisotopic mass
- 259.12963217
Names & identifiers
- Preferred name
- 2-(4-Methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
- IUPAC
- 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
- English name
- 2-(4-METHYLPIPERAZIN-1-YL)-5-(TRIFLUOROMETHYL)ANILINE
- Molecular formula
- C12H16F3N3
- Molecular weight
- 259.27
Names & synonyms
2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline685853-98-9DTXSID60351207RefChem:252705DTXCID60302274828-629-3MFCD03848692C12H16F3N32-(4-Methyl-1-piperazinyl)-5-(trifluoromethyl)benzenamine2-(4-methylpiperazinyl)-5-(trifluoromethyl)phenylamineBionet2_0012242-(4-methylpiperazino)-5-(trifluoromethyl)aniline
Show more names
AKOS B033299AURORA 23302OTAVA-BB BB71109525072-(4-METHYLPIPERAZINO)-5-(TRIFLUOROMETHYL)PHENYLAMINEBenzenamine, 2-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)-
MLS000770772SCHEMBL1048147CHEMBL1724041HMS1367H14HMS2672I11KCB85398BBL034885SBB073261
Database identifiers
- CAS
685853-98-9- PubChem CID
- 693288
- DTXSID
DTXSID60351207- ChEMBL
CHEMBL1724041- EC Number
- 828-629-3
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 32.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 274
Experimental & physicochemical properties
Solubility>38.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 340.4 · 340.4±42.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- pka
- 7.51 · 7.51±0.42(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933399990 · 2933399990
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933399990
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Chemistry & industry
Suppliers5 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
7 records
Compound notes
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