CAS 175278-01-0 2-(Trifluoromethoxy)thiophenol (HCID 2760732)

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Basic information

CAS: 175278-01-0
Standard SMILES: FC(F)(F)Oc1ccccc1S
InChIKey: CIIRSPLZNQRPGX-UHFFFAOYSA-N
Molecular formula: C7H5F3OS
Average molar mass: 194.18 g/mol
Monoisotopic mass: 194.00132044

Names & identifiers

Preferred name: 2-(Trifluoromethoxy)thiophenol
IUPAC: 2-(trifluoromethoxy)benzenethiol
English name: 2-(Trifluoromethoxy)thiophenol
Molecular formula: C7H5F3OS
Molecular weight: 194.17

Names & synonyms

2-(Trifluoromethoxy)thiophenol175278-01-0DTXSID20375328RefChem:254880DTXCID403263572-(trifluoromethoxy)benzenethiolBenzenethiol, 2-(trifluoromethoxy)-2-(trifluoromethoxy)benzene-1-thiolMFCD000523202-(TRIFLUOROMETHOXY)THIOPHENOL, 97%2-trifluoromethoxythiophenol2-trifluoromethoxy-thiophenol

Show more names

2-(Trifluoromethoxy)benzenethiol, 2-(Trifluoromethoxy)phenyl mercaptan2-(Trifluoromethoxy)benzenethiol, 2-Thio-alpha,alpha,alpha-trifluoroanisole

SCHEMBL6961412-trifluoromethoxy -thiophenol2-trifluoromethoxy-benzenethiolSCHEMBL2092570SCHEMBL29642790OUVTZBMFFYIIPV-UHFFFAOYSA-NSBB091710AKOS005258014

Database identifiers

CAS: 175278-01-0
PubChem CID: 2760732
DTXSID: DTXSID20375328
EC Number: 678-690-3

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 10.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 148

Physicochemical properties

Boiling point: 53 °C · 53 °C
Density: 1.363 · 1.363±0.06 g/cm3(Predicted)
refractive index: 1.4768 · 1.4768
Flash point: 53 · 53-55°C/15mm
pka: 5.72 · 5.72±0.43(Predicted)
form: liquid
color: Colourless
Sensitive: Air Sensitive
CAS DataBase Reference: 175278 · 175278-01-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

ridadr: UN2810
hs_code: 2930909899
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Hazard statements: H302+H312+H332-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280