CAS 1017779-69-9 3-Fluoro-4-(trifluoromethoxy)aniline (HCID 19436618)

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Basic information

CAS: 1017779-69-9
Standard SMILES: Nc1ccc(OC(F)(F)F)c(F)c1
InChIKey: NDCPAIUBKAIJTK-UHFFFAOYSA-N
Molecular formula: C7H5F4NO
Average molar mass: 195.11 g/mol
Monoisotopic mass: 195.03072666

Names & identifiers

Preferred name: 3-Fluoro-4-(trifluoromethoxy)aniline
IUPAC: 3-fluoro-4-(trifluoromethoxy)aniline
English name: 3-Fluoro-4-(trifluoromethoxy)aniline
Molecular formula: C7H5F4NO
Molecular weight: 195.11

Names & synonyms

3-Fluoro-4-(trifluoromethoxy)aniline1017779-69-9DTXSID00598816RefChem:279400DTXCID50549575802-116-4MFCD09832383Benzenamine, 3-fluoro-4-(trifluoromethoxy)-3-Fluoro-4-(trifluoromethoxy)benzenamineSCHEMBL77794233-fluoro-4-trifluoromethoxy-anilineAKOS006281839

Show more names

PC55483-Fluoro-4-trifluoromethoxyphenylamine3-Fluoro-4-(trifluoromethoxy)aniline,97%4-Amino-alpha,alpha,alpha,2-tetrafluoroanisole

CS-W021916DS-13267SY106975EN300-794514SCHEMBL29974520BBL102917SBB091832STL556726

Database identifiers

CAS: 1017779-69-9
PubChem CID: 19436618
DTXSID: DTXSID00598816
EC Number: 802-116-4

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 172

Physicochemical properties

Boiling point: 195.7 · 195.7±35.0 °C(Predicted)
Density: 1.431 · 1.431±0.06 g/cm3(Predicted)
refractive index: 1.4505 · 1.4505
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 2.73 · 2.73±0.10(Predicted)
form: liquid
color: Clear, almost colourless
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332
Precautionary statements: 261 · P261-P280-P301+P312a-P304+P340-P305+P351+P338-P501a
HazardClass: 6.1 · 6.1
HS Code: 2922290090 · 2922290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2922290090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 6.1
Hazard statements: H302-H312-H315-H319-H332
Precautionary statements: P261-P280-P301+P312a-P304+P340-P305+P351+P338-P501a