2-(Trifluoromethyl)phenyl isothiocyanate (HCID 737162)

Names & identifiers

Preferred name: 2-(Trifluoromethyl)phenyl isothiocyanate
IUPAC: 1-isothiocyanato-2-(trifluoromethyl)benzene
English name: 2-(Trifluoromethyl)phenyl isothiocyanate
Molecular formula: C8H4F3NS
Molecular weight: 203.18

Names & synonyms

2-(Trifluoromethyl)phenyl isothiocyanate1743-86-8DTXSID50353179RefChem:254923DTXCID50304242626-674-11-isothiocyanato-2-(trifluoromethyl)benzeneBenzene, 1-isothiocyanato-2-(trifluoromethyl)-2-trifluoromethylphenylisothiocyanateMFCD000396442-trifluoromethylphenyl isothiocyanateTrifluoromethylphenylisothiocyanate

Show more names

à,à,à-trifluoro-o-tolyl isothiocyanateO-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE1-Trifluoromethyl-2-isothiocyanatobenzene1-ISOTHIOCYANATO-2-TRIFLUOROMETHYL-BENZENE2-(Trifluoromethyl)phenyl isothiocyate, 98%Benzene,1-isothiocyanato-2-(trifluoromethyl)-Isothiocyanic Acid 2-(Trifluoromethyl)phenyl Ester alpha,alpha,alpha-Trifluoro-o-tolyl Isothiocyanate

alpha,alpha,alpha-Trifluoro-o-tolyl IsothiocyanateIsothiocyanic Acid 2-(Trifluoromethyl)phenyl Ester2-(trifluoromethyl) phenyl isothiocyanateT2459EN300-012412-(trifluoromethyl)benzenisothiocyanate2-(TrifluoAS04347

Database identifiers

CAS: 1743-86-8
PubChem CID: 737162
DTXSID: DTXSID50353179
EC Number: 626-674-1
Nikkaji: J3.491.149E

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 220

Physicochemical properties

Boiling point: 220 °C · 220 °C(lit.)
Density: 1.346 g/mL · 1.346 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.566(lit.)
Flash point: 221 °F · 221 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.346 · 1.346
Sensitive: Moisture Sensitive
BRN: 2693552 · 2693552
CAS DataBase Reference: 1743 · 1743-86-8(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS07,GHS05
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H318-H331-H301+H331-H315-H319-H335
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501 · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Hazard Codes: C,Xi,T
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
Hazard Note: Harmful/Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29309090 · 29309090
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (97.8%)

Safety data

wgk: 3
ridadr: 2810
hs_code: 29309090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS06,GHS07,GHS05
hazard_code: C,Xi,T
hazard_note: Harmful/Irritant
safety_code: 26-27-36/37/39-45
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H314-H318-H331-H301+H331-H315-H319-H335
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501

Chemistry & industry

Applications

Uses2-(Trifluoromethyl)phenyl Isothiocyanate can be used to prepare a class of thioethylurea/thiourea dimer small molecule compounds with anti-inflammatory activity.