3-(Trifluoromethoxy)phenol

HCID 2733261

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Basic information

CAS: 827-99-6
Standard SMILES: Oc1cccc(OC(F)(F)F)c1
InChIKey: UWLJERQTLRORJN-UHFFFAOYSA-N
Molecular formula: C7H5F3O2
Average molar mass: 178.11 g/mol
Monoisotopic mass: 178.02416406

Names & identifiers

Preferred name: 3-(Trifluoromethoxy)phenol
IUPAC: 3-(trifluoromethoxy)phenol
English name: 3-(Trifluoromethoxy)phenol
Molecular formula: C7H5F3O2
Molecular weight: 178.11

Names & synonyms

3-(Trifluoromethoxy)phenol827-99-6DTXSID90369815RefChem:276039DTXCID00320851624-668-3m-(trifluoromethoxy)phenolMFCD000409873-(trifluoromethoxy) phenol3-trifluoromethoxyphenol3-[(trifluoromethyl)oxy]phenol3-Hydroxyphenyl Trifluoromethyl Ether

Show more names

3-trifluoroMethoxylphenolPhenol,3-(trifluoromethoxy)-Inter- Trifluoro Methyphenols3-(Trifluoromethoxy)phenol98%3-(Trifluoromethoxy)phenol 98%

Phenol, 3-(trifluoromethoxy)-3-Trifluoromethoxy-phenolm-trifluoromethoxyphenolm-trifluoromethoxy phenol3-trifluoromethoxy phenol3-(Tifluoromethoxy)phenolSCHEMBL224912SCHEMBL1045886

Database identifiers

CAS: 827-99-6
PubChem CID: 2733261
DTXSID: DTXSID90369815
EC Number: 624-668-3
Nikkaji: J1.390.555J

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 146

Physicochemical properties

Boiling point: 69 · 69-70 °C12 mm Hg(lit.)
Density: 1.379 g/mL · 1.379 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.446(lit.)
Flash point: 184 °F · 184 °F
storage temp.: Inert atmosphere,Room Temperature
form: Liquid
pka: 8.83 · 8.83±0.10(Predicted)
Specific Gravity: 1.379 · 1.379
color: Clear colorless to yellow
BRN: 1868036 · 1868036
CAS DataBase Reference: 827 · 827-99-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 210 e-P261-P280a-P305+P351+P338-P405-P501a · P210e-P261-P280a-P305+P351+P338-P405-P501a
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-27-36/37/39
RIDADR: 2927 · 2927
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29095000 · 29095000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (87.8%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.