3-(Trifluoromethyl)benzenethiol

HCID 136751CAS 937-00-8

Substructure search Find similar structures

Basic information

Standard SMILES: FC(F)(F)c1cccc(S)c1
InChIKey: SCURCOWZQJIUGR-UHFFFAOYSA-N
Molecular formula: C7H5F3S
Average molar mass: 178.18 g/mol
Monoisotopic mass: 178.00640582

Names & identifiers

Preferred name: 3-(Trifluoromethyl)benzenethiol
IUPAC: 3-(trifluoromethyl)benzenethiol
English name: 3-(Trifluoromethyl)thiophenol
Molecular formula: C7H5F3S
Molecular weight: 178.17

Names & synonyms

3-(trifluoromethyl)benzenethiolRefChem:496374642-470-53-(Trifluoromethyl)thiophenol937-00-83-(trifluoromethyl)benzene-1-thiolm-Trifluoromethylthiophenol3-Trifluoromethylthiophenol3-Trifluoromethyl thiophenolMFCD000411423-trifloromethylthiophenolm-Trifluoromethylbenzenethiol

Show more names

3-(Trifluoromethyl)tm-(Trifluoromethyl)benzenethiol3-(Trifluoromethyl)thiophenol95%3-(Trifluoromethyl)thiophenol 95%

3-Trifluoromethylbenzenethiol3-trifluoromethyl benzene thiol3-MercaptobenzotrifluorideBenzenethiol, 3-(trifluoromethyl)-3-(TrifluoromethylNSC88281m-Trifluormethyl-thiophenolNCIOpen2_001443

Database identifiers

CAS: 937-00-8
PubChem CID: 136751
DTXSID: DTXSID40239539
EC Number: 642-470-5
Nikkaji: J309.031K

Properties

Computed structural properties

XLogP: 3.5
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: 72 °C · 72 °C
Density: 1.31 · 1.31
refractive index: 1.49 · 1.49
Flash point: 71 · 71-72°C/20mm
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 5.74 · 5.74±0.10(Predicted)
form: clear liquid
color: Colorless to Light yellow to Light orange
Sensitive: Stench
BRN: 1943114 · 1943114
CAS DataBase Reference: 937 · 937-00-8(CAS DataBase Reference)
NIST Chemistry Reference: M-trifluoromethylthiophenol(937-00-8)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3334 · 3334
Hazard Note: Irritant/Stench
HazardClass: IRRITANT, STENCH
PackingGroup: III
HS Code: 2930909899 · 2930909899
Limited Quantities: 5 L · 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)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (11.1%): Combustible liquid [Warning Flammable liquids]

P210, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (11.1%)

Safety data

ridadr: 3334
hs_code: 2930909899
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H315-H319-H331-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: P261-P280-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses3-[(Trifluoromethyl)thio]phenol is a reactant used in the preparation of 2-azolyl-4-phenoxypyrimidines as highly active herbicides that inhibit carotenoid biosynthesis.