CAS 13333-97-6 2-(Trifluoromethyl)benzenethiol (HCID 2777889)

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Basic information

CAS: 13333-97-6
Standard SMILES: FC(F)(F)c1ccccc1S
InChIKey: XVGQHRKNXSUPEF-UHFFFAOYSA-N
Molecular formula: C7H5F3S
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.00640582

Names & identifiers

Preferred name: 2-(Trifluoromethyl)benzenethiol
IUPAC: 2-(trifluoromethyl)benzenethiol
English name: 2-(Trifluoromethyl)thiophenol
Molecular formula: C7H5F3S
Molecular weight: 178.17

Names & synonyms

2-(Trifluoromethyl)benzenethiol13333-97-6DTXSID20380699RefChem:254911DTXCID00331725625-464-72-(Trifluoromethyl)thiophenolMFCD000688962-(trifluoromethyl)benzene-1-thiol2-Mercaptobenzotrifluoride2-Trifluoromethyl thiophenolBenzenethiol, 2-(trifluoromethyl)-

Show more names

2-(TRIFLUOROMETHYL)To-(Trifluoromethyl)thiophenol2-(Trifluoromethyl)thiophenol97%2-(Trifluoromethyl)thiophenol 97%2-(Trifluoromethyl)benzenethiol, 95+%

(trifluoromethyl)thiophenolSCHEMBL72183PS-85582-trifluoromethylthiophenol2-trifluoromethyl-benzenethiol2trifluoromethylbenzenethFT-06089792trifluoromethylbenzenethiol

Database identifiers

CAS: 13333-97-6
PubChem CID: 2777889
DTXSID: DTXSID20380699
EC Number: 625-464-7
Nikkaji: J2.164.159F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 132

Physicochemical properties

Boiling point: 175 · 175-177 °C(lit.)
Density: 1.35 g/mL · 1.35 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.499(lit.)
Flash point: 155 °F · 155 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
pka: 5.67 · 5.67±0.43(Predicted)
color: Colorless to Light yellow to Light orange
Sensitive: Stench
BRN: 2441965 · 2441965
InChI: 1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
InChIKey: XVGQHRKNXSUPEF-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccccc1S
CAS DataBase Reference: 13333 · 13333-97-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (12.2%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 3334
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications

Uses2-(Trifluoromethyl)thiophenol is a useful research chemical used in the preparation of 3,4-dihydropyrido[3,2-d]pyrimidone p38 MAP kinase inhibitors.