CAS 1535-73-5 3-(Trifluoromethoxy)aniline (HCID 73753)

Names & identifiers

Preferred name: 3-(Trifluoromethoxy)aniline
IUPAC: 3-(trifluoromethoxy)aniline
English name: 3-(Trifluoromethoxy)aniline
Molecular formula: C7H6F3NO
Molecular weight: 177.12

Names & synonyms

3-(Trifluoromethoxy)aniline1535-73-5Benzenamine, 3-(trifluoromethoxy)-m-(trifluoromethoxy)aniline3-(trifluoromethoxy)benzenamineAZ5VZ8MT94DTXSID60165341EINECS 216-256-3RefChem:496294DTXCID8087832216-256-33-trifluoromethoxyaniline

Show more names

uoromethoxy)aniLBUTTPARK 44\03-14TIMTEC-BB SBB0066033-(Trifluormethoxy)anilinα,α,α-Trifluoro-m-anisidine3-{Trifluoro-methoxylaniline

3-trifluoromethoxy-phenylamineMFCD000415113-trifluoromethoxy anilinem-Aminophenyl trifluoromethyl etherm-trifluoromethoxyaniline3-(Trifluoromethoxy)aniline, 98%STK802607CS-W017377

Database identifiers

CAS: 1535-73-5
PubChem CID: 73753
DTXSID: DTXSID60165341
UNII: AZ5VZ8MT94
EC Number: 216-256-3
Nikkaji: J206.758G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 148

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 72 · 72-73 °C8 mm Hg(lit.)
Density: 1.325 g/mL · 1.325 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.466(lit.)
Flash point: 185 °F · 185 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Liquid
pka: 3.36 · 3.36±0.10(Predicted)
Specific Gravity: 1.325 · 1.325
color: Clear yellow to orange
Water Solubility: Not miscible or difficult to mix in water.
BRN: 776921 · 776921
InChI: InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2
InChIKey: SADHVOSOZBAAGL-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(OC(F)(F)F)=C1
CAS DataBase Reference: 1535 · 1535-73-5(CAS DataBase Reference)
FDA UNII: 5 VZ8MT94 · AZ5VZ8MT94
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,T,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-27-36/37/39-36
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
Hazard Note: Toxic
HazardClass: IRRITANT, TOXIC
HS Code: 29222900 · 29222900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P260, 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 2810
hs_code: 29222900
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-27-36/37/39-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses3-(Trifluoromethoxy)aniline is reactant in the synthesis of pyrazolone-quinazolone hybrids as human hydroxyphenylpyruvate dioxygenase inhibitors which is a potential treatment for type I tyrosinemia.

General DescriptionSynthesis of 3-(trifluoromethoxy)aniline from 2-chlorophenol has been reported.