3,4,5-Trifluorobenzyl alcohol

HCID 2777040

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Basic information

CAS: 220227-37-2
Standard SMILES: OCc1cc(F)c(F)c(F)c1
InChIKey: HRSFRSLKOPFWMZ-UHFFFAOYSA-N
Molecular formula: C7H5F3O
Average molar mass: 162.11 g/mol
Monoisotopic mass: 162.02924944

Names & identifiers

Preferred name: 3,4,5-Trifluorobenzyl alcohol
IUPAC: (3,4,5-trifluorophenyl)methanol
English name: 3,4,5-Trifluorobenzenemethanol
Molecular formula: C7H5F3O
Molecular weight: 162.11

Names & synonyms

3,4,5-Trifluorobenzyl alcohol220227-37-2DTXSID50380344RefChem:270586DTXCID90331370HRSFRSLKOPFWMZ-UHFFFAOYSA-N(3,4,5-trifluorophenyl)methanolBenzenemethanol, 3,4,5-trifluoro-3,4,5-TrifluorobenzenemethanolMFCD00083527SCHEMBL391375(3,4,5-trifluoro-phenyl)methanol

Show more names

RARECHEM AL BD 03433,4,5-Trifluorobenzoyl alcohol3,4,5-TRIFLUORO BENZENEMETHANOL3,4,5-Trifluorobenzyl alcohol 97%Benzenemethanol, 3,4,5-trifluoro- (9CI)(3,4,5-Trifluorophenyl)methanol - [T89243]

(3,4,5-trifluorophenyl) methanol(3,4,5-trifluoro phenyl) methanol(3,4,5-trifluorophenyl)methan-1-olFT-0614144A815836SCHEMBL2089547SCHEMBL169619053,4,5-trifluoro-benzenemethanol

Database identifiers

CAS: 220227-37-2
PubChem CID: 2777040
DTXSID: DTXSID50380344
EC Number: 642-879-9

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 119

Physicochemical properties

Boiling point: 203 · 203-204 °C760 mm Hg(lit.)
Density: 1.385 g/mL · 1.385 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4700(lit.)
Flash point: 210 °F · 210 °F
storage temp.: 2 · Storage temp. 2-8°C
form: fused solid
color: White/colourless
Water Solubility: 100 g/L · Soluble in water 100 g/L.
BRN: 8681069 · 8681069
InChI: InChI=1S/C7H5F3O/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2,11H,3H2
InChIKey: HRSFRSLKOPFWMZ-UHFFFAOYSA-N
SMILES: C1(CO)=CC(F)=C(F)C(F)=C1
CAS DataBase Reference: 220227 · 220227-37-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29062990 · 29062990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.