CAS 40889-91-6 Phenol, 2-chloro-5-(trifluoromethyl)- (HCID 123498)

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Basic information

CAS: 40889-91-6
Standard SMILES: Oc1cc(C(F)(F)F)ccc1Cl
InChIKey: SUIZARUATMVYRT-UHFFFAOYSA-N
Molecular formula: C7H4ClF3O
Average molar mass: 196.55 g/mol
Monoisotopic mass: 195.99027709

Names & identifiers

Preferred name: Phenol, 2-chloro-5-(trifluoromethyl)-
IUPAC: 2-chloro-5-(trifluoromethyl)phenol
English name: 2-Chloro-5-(trifluoromethyl)phenol
Molecular formula: C7H4ClF3O
Molecular weight: 196.55

Names & synonyms

2-Chloro-5-(trifluoromethyl)phenol40889-91-6Phenol, 2-chloro-5-(trifluoromethyl)-DTXSID40193884RefChem:860840DTXCID80116375627-598-14-Chloro-3-hydroxybenzotrifluoride2-Chloro-5-trifluoromethylphenolMFCD00019995m-Cresol, 6-chloro-.alpha.,.alpha.,.alpha.-trifluoro-,2-Chloro-5-trifluoromethyl-phenol

Show more names

3-HYDROXY-4-CHLOROBENZOTRIFLUORIDE4-Chloro-3-hydroxybenzotrifluoride98%4-Chloro-3-hydroxybenzotrifluoride 98%2-Chloro-5-(trifluoromethyl)phenol >2-Chloro-5-(trifluoromethyl)phenol 96%2-Chloro-5-(trifluoromethyl)phenol, 6-Chloro-alpha,alpha,alpha-trifluoro-m-cresol

SCHEMBL226137SCHEMBL37604272-chloro-5-(trifluoromethyl) phenolSBB092050STK3367272-Chloro-5-(trifluoromethyl)phenol #AKOS000298516CS-W010582

Database identifiers

CAS: 40889-91-6
PubChem CID: 123498
DTXSID: DTXSID40193884
EC Number: 627-598-1
Nikkaji: J60.200K

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point: 87 · 87-88 °C38 mm Hg(lit.)
Density: 1.459 g/mL · 1.459 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.473(lit.)
Flash point: 115 °F · 115 °F
storage temp.: 2 · 2-8°C
form: clear liquid
pka: 7.49 · 7.49±0.10(Predicted)
color: Light orange to Yellow to Green
Specific Gravity: 1.459 · 1.459
BRN: 2094176 · 2094176
Exposure limits: 2.5 mg/m3NIOSH: · ACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3
InChI: 1S/C7H4ClF3O/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3,12H

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29081990
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 16-26-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Limited Quantities

Chemistry & industry

Applications

Uses2-Chloro-5-(trifluoromethyl)phenol is a chemical reagent used in the synthesis of aryloxy oxo pyrimidinone that displays ALK-selective inhibition. Also used in the preparation of novel antidepressants

General Description2-Chloro-5-(trifluoromethyl)phenol is an organic building block.