p-(4-(Trifluoromethyl)phenoxy)phenol

HCID 170230

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Basic information

CAS: 39634-42-9
Standard SMILES: Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: FJFSSESWAFPCSU-UHFFFAOYSA-N
Molecular formula: C13H9F3O2
Average molar mass: 254.2 g/mol
Monoisotopic mass: 254.05546401

Names & identifiers

Preferred name: p-(4-(Trifluoromethyl)phenoxy)phenol
IUPAC: 4-[4-(trifluoromethyl)phenoxy]phenol
English name: 4-[(4-Trifluoromethyl)phenoxy]phenol
Molecular formula: C13H9F3O2
Molecular weight: 254.2

Names & synonyms

4-[4-(Trifluoromethyl)phenoxy]phenol4-(4-(trifluoromethyl)phenoxy)phenolPhenol, 4-[4-(trifluoromethyl)phenoxy]-p-(4-(Trifluoromethyl)phenoxy)phenolEINECS 254-549-8Phenol, 4-(4-(trifluoromethyl)phenoxy)-P-[4-(trifluoromethyl)phenoxy]phenolRefChem:857930254-549-839634-42-94-[(4-Trifluoromethyl)Phenoxy]PhenolMFCD00192527

Show more names

4-(4-(Trifluoromethyl)LABOTEST-BB LT00453427p-(p-Trifluoromethylphenoxy)phenol4-[4-(trifluoromethyl)phenoxy]-pheno4-(4-(TRIFLUOROMETHYL)PHENOXY)-PHENOL, 9 8%

C13H9F3O2SCHEMBL1765673SCHEMBL8684058CHEMBL4279352DTXSID60681914-(4-trifluoromethylPhenoxy)phenol4-(4-trifluoromethylPhenoxy)-phenolSBB057834

Database identifiers

CAS: 39634-42-9
PubChem CID: 170230
DTXSID: DTXSID6068191
ChEMBL: CHEMBL4279352
EC Number: 254-549-8
Nikkaji: J32.009I

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 251

Physicochemical properties

Melting point: 49 · 49-54 °C(lit.)
Boiling point: 319.4 · 319.4±42.0 °C(Predicted)
Density: 1.324 · 1.324±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 9.82 · 9.82±0.15(Predicted)
form: solid
Appearance: Brown to reddish brown Solid
BRN: 2055876 · 2055876
InChI: 1S/C13H9F3O2/c14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12/h1-8,17H
InChIKey: FJFSSESWAFPCSU-UHFFFAOYSA-N
SMILES: Oc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
EPA Substance Registry System: 4 · Phenol, 4-[4-(trifluoromethyl)phenoxy]- (39634-42-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 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.