CAS 76041-71-9 3-Chloro-5-(trifluoromethyl)pyridin-2-ol (HCID 725436)

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Basic information

CAS: 76041-71-9
Standard SMILES: O=c1[nH]cc(C(F)(F)F)cc1Cl
InChIKey: AJPOOWWMZOPUCG-UHFFFAOYSA-N
Molecular formula: C6H3ClF3NO
Average molar mass: 197.543 g/mol
Monoisotopic mass: 196.98552606

Names & identifiers

Preferred name: 3-Chloro-5-(trifluoromethyl)pyridin-2-ol
IUPAC: 3-Chloro-5-(trifluoromethyl)pyridin-2-ol
English name: 3-Chloro-2-hydroxy-5-(trifluoromethyl)pyridine
Molecular formula: C6H3ClF3NO
Molecular weight: 197.54

Names & synonyms

3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-OLBUTTPARK 45\01-15Haloxyfop-pyridinol Metabolite2-hydroxy-3-chloro-5-trifluoropyridine3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINOL3-Chloro-5-(trifluoroMethyl)pyridin-2(3H)-one3-chloro-5-(trifluoromethyl)-1H-pyridin-2-one3-Chloro-2-hydroxy-5-(trifloromethyl)pyridine3-Chloro-5-(trifluoromethyl)pyridin-2(1H)-one3-Chloro-5-(trifluoromethyl)-2-hydroxypyridine

Database identifiers

CAS: 76041-71-9、79623-37-3
PubChem CID: 725436
DTXSID: DTXSID901000628
EC Number: 625-371-1
Nikkaji: J752.351C

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 279

Physicochemical properties

Melting point: 159 · 159-161 °C (lit.)
Boiling point: 234.6 · 234.6±40.0 °C(Predicted)
Density: 1.53 · 1.53±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 8.06 · 8.06±0.10(Predicted)
form: Solid
Appearance: White to off-white Solid
InChI: 1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
InChIKey: AJPOOWWMZOPUCG-UHFFFAOYSA-N
SMILES: Oc1ncc(cc1Cl)C(F)(F)F
CAS DataBase Reference: 76041 · 76041-71-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H300 (88.4%): Fatal if swallowed [Danger Acute toxicity, oral]；H315 (95.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 2 (88.4%)；Skin Irrit. 2 (95.3%)；Eye Irrit. 2 (95.3%)；STOT SE 3 (95.3%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
hs_code: 29333990
risk_code: 25-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T,Xi
safety_code: 26-36/37-45
hazard_class: IRRITANT
Storage Class