2,4,6-Trifluorobenzyl alcohol

HCID 2777037CAS 118289-07-9

Substructure search Find similar structures

Basic information

Standard SMILES: OCc1c(F)cc(F)cc1F
InChIKey: YJQDVBPZXNALEE-UHFFFAOYSA-N
Molecular formula: C7H5F3O
Average molar mass: 162.11 g/mol
Monoisotopic mass: 162.02924944

Names & identifiers

Preferred name: 2,4,6-Trifluorobenzyl alcohol
IUPAC: (2,4,6-trifluorophenyl)methanol
English name: 2,4,6-Trifluorobenzyl alcohol
Molecular formula: C7H5F3O
Molecular weight: 162.11

Names & synonyms

2,4,6-Trifluorobenzyl alcohol118289-07-9DTXSID30380342RefChem:245780DTXCID20331368642-862-6(2,4,6-trifluorophenyl)methanolMFCD000612072,4,6-trifluorobenzylalcohol(2,4,6-trifluorophenyl)methan-1-olBenzenemethanol,2,4,6-trifluoro-SCHEMBL96130

Show more names

RARECHEM AL BD 03152,4,6-Trifluorbenzyl alcohol2,4,6-Trifluorobenzyl alkohol2,4,6-Trifluoro-benzenemethanol2,4,6-Trifluorobenzylalcohol97%2,4,6-Trifluorobenzyl alcohol 97%Benzenemethanol, 2,4,6-trifluoro-2,4,6-TRIFLU2,4,6-TRIFLUOROBENZYL ALCOHOLOROBENZYL ALCOHOL

SCHEMBL96131YJQDVBPZXNALEE-UHFFFAOYSA-N2,4,6-trifluorophenylmethyl alcoholSBB087567AKOS009159033AS-15006SY032392CS-0196539

Database identifiers

CAS: 118289-07-9
PubChem CID: 2777037
DTXSID: DTXSID30380342
EC Number: 642-862-6

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: 179.5 · 179.5±35.0℃ (760 Torr)
Density: 1.398 · 1.398±0.06 g/cm3 (20 ºC 760 Torr)
Flash point: 77.5 · 77.5±20.4℃
storage temp.: 2 · 2-8°C
form: crystals
pka: 13.34 · 13.34±0.10(Predicted)
color: Light beige/light brown
CAS DataBase Reference: 118289 · 118289-07-9(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
HazardClass: IRRITANT
HS Code: 2906290090 · 2906290090

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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2906290090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses2,4,6-Trifluorobenzyl alcohol is an organic intermediate that can be prepared in two steps from 1,3,5-trifluorobenzene. Literature reports its use in the preparation of pesticides such as imidacloprid and acetamiprid, and the pharmaceutical intermediate 2,4,6-trifluorobenzylamine.