CAS 123973-25-1 3-Amino-2-fluorobenzotrifluoride (HCID 145569)

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Basic information

CAS: 123973-25-1
Standard SMILES: Nc1cccc(C(F)(F)F)c1F
InChIKey: YKPDYPPZLUZONK-UHFFFAOYSA-N
Molecular formula: C7H5F4N
Average molar mass: 179.11 g/mol
Monoisotopic mass: 179.03581204

Names & identifiers

Preferred name: 3-Amino-2-fluorobenzotrifluoride
IUPAC: 2-fluoro-3-(trifluoromethyl)aniline
English name: 2-Fluoro-3-(trifluoromethyl)aniline
Molecular formula: C7H5F4N
Molecular weight: 179.11

Names & synonyms

123973-25-13-Amino-2-fluorobenzotrifluoride2-Fluoro-3-(trifluoromethyl)anilineDTXSID80154171RefChem:497031DTXCID1076662627-833-82-fluoro-3-trifluoromethylanilineBenzenamine, 2-fluoro-3-(trifluoromethyl)-MFCD00061241SCHEMBL1567302-Fluoro-3-(trifluromethyl)aniline

Show more names

BUTTPARK 45\01-71α,α,α,2-Tetrafluoro-m-toluidine2-Fluoro-3-aMinobenzotrifluoride3-Amino-2-fluorobenzotrifluoride98%3-Amino-2-fluorobenzotrifluoride 98%2-fluoro-3-(trifluoromethyl)benzeamine2-FLUORO-3-(TRIFLUOROMETHYL)ANILINE 98%2-Fluoro-3-(trifluoromethyl)aniline,98%

2-fluoro-3-trifluoromethylphenylamine2-fluoro-3-trifluoromethyl-phenylamineSY002374EN300-1728982-fluoro-3-(trifluoromethyl)phenylamine2-Fluoro-3-(trifluoromethyl)-benzenamine; [2-Fluoro-3-(trifluoromethyl)phenyl]amine2-fluoro-3-trifluoromethyl anilineA2616

Database identifiers

CAS: 123973-25-1
PubChem CID: 145569
DTXSID: DTXSID80154171
EC Number: 627-833-8

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 156

Physicochemical properties

Boiling point: 189 °C · 189 °C (lit.)
Density: 1.39 g/mL · 1.39 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.462(lit.)
Flash point: 180 °F · 180 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Oil
pka: 1.98 · 1.98±0.10(Predicted)
Specific Gravity: 1.39 · 1.390
color: Colourless
InChI: InChI=1S/C7H5F4N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
InChIKey: YKPDYPPZLUZONK-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(C(F)(F)F)=C1F
CAS DataBase Reference: 123973 · 123973-25-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

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

Aggregated GHS information provided per 46 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: PG3
hs_code: 29214300
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS06,GHS07
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 26-36/37/39
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302-H312-H315-H319-H332-H335-H227-H311
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications · 2 items

Uses2-Fluoro-3-(trifluoromethyl)aniline is a buliding block for various inhibitors such as 5,6,7-Trimethoxy-N-phenyl(ethyl)-4-aminoquinazoline derivatives that have anticancer activities and N-[3-(Phenylcarbamoyl)aryl]pyrimidine-5-carboxamide that are lymphocyte-specific kinase inhibitors.

Uses2-Fluoro-3-(trifluoromethyl)aniline may be used in chemical synthesis.