4-(4-Chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol

HCID 89107

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Basic information

CAS: 21928-50-7
Standard SMILES: OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCNCC1
InChIKey: RALRVIPTUXSBPO-UHFFFAOYSA-N
Molecular formula: C12H13ClF3NO
Average molar mass: 279.68 g/mol
Monoisotopic mass: 279.06377638

Names & identifiers

Preferred name: 4-(4-Chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol
IUPAC: 4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol
English name: 4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-piperidinol
Molecular formula: C12H13ClF3NO
Molecular weight: 279.69

Names & synonyms

21928-50-74-[4-Chloro-3-(trifluoromethyl)phenyl]-4-piperidinol4-(4-Chloro-3-(trifluoromethyl)phenyl)piperidin-4-ol4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol4-(4-Chloro-3-(trifluoromethyl)phenyl)-4-piperidinolEINECS 244-665-7DTXSID10176341RefChem:514016DTXCID1098832244-665-7MFCD00066999JV5G3R6M8T

Show more names

PIPERIDINE ALCOHOLTIMTEC-BB SBB003024LABOTEST-BB LT004410264-(4-CHLORO-3-(TRIFLUOROMETHYL)-4-PIPERIDINOL4(3-TRIFLUOROMETHYL-4-CHLOROPHENYL)-4-PIPERIDINOL4-(3-trifluoromethyl-4-chloro)phonyl-4-pipridinol4-[(3-TRIFLUOROMETHYL-4-CHLORO)PHENYL]-4-PIPIDINOL4-4-Chloro-3-(trifluoromethyl)phenyl-4-piperindiol4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-piperidino4-(4-chloro-3(trifluoromethyl) Phenyl)-4-piperdinol

4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine4-(4-chloro-3-trifluoromethylphenyl)-4-piperidinol4-[4-chloro-3-trifluoromethylphenyl]-4-piperidinolPiperidinalkohol4-Piperidinol, 4-[4-chloro-3-(trifluoromethyl)phenyl]-PENFLURIDOL_met006UNII-JV5G3R6M8TSCHEMBL186535

Database identifiers

CAS: 21928-50-7
PubChem CID: 89107
DTXSID: DTXSID10176341
UNII: JV5G3R6M8T
EC Number: 244-665-7
Nikkaji: J225.486G

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 292

Experimental & physicochemical properties

Collision Cross Section160.85 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 138 · 138-141 °C(lit.)
Boiling point: 333.3 · 333.3±42.0 °C(Predicted)
Density: 1.2685 · 1.2685 (estimate)
storage temp.: 2 · 2-8°C, protect from light
solubility: soluble in Methanol
pka: 13.55 · 13.55±0.20(Predicted)
form: Fine Crystalline Powder
color: Beige
InChI: 1S/C12H13ClF3NO/c13-10-2-1-8(7-9(10)12(14,15)16)11(18)3-5-17-6-4-11/h1-2,7,17-18H,3-6H2
InChIKey: RALRVIPTUXSBPO-UHFFFAOYSA-N
SMILES: OC1(CCNCC1)c2ccc(Cl)c(c2)C(F)(F)F
CAS DataBase Reference: 21928 · 21928-50-7(CAS DataBase Reference)
FDA UNII: 5 G3R6M8T · JV5G3R6M8T
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 22 · 22-24/25-37/39-26
WGK Germany: 3 · 3
HS Code: 29333999 · 29333999
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (75%): 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)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (75%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29333999
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-24/25-37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313