CAS 1533-03-5 Propiophenone, 3'-(trifluoromethyl) (HCID 137064)

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Basic information

CAS: 1533-03-5
Standard SMILES: CCC(=O)c1cccc(C(F)(F)F)c1
InChIKey: UBTPNKXHYILGJU-UHFFFAOYSA-N
Molecular formula: C10H9F3O
Average molar mass: 202.17 g/mol
Monoisotopic mass: 202.06054939

Names & identifiers

Preferred name: Propiophenone, 3'-(trifluoromethyl)
IUPAC: 1-[3-(trifluoromethyl)phenyl]propan-1-one
English name: 3'-(TRIFLUOROMETHYL)PROPIOPHENONE
Molecular formula: C10H9F3O
Molecular weight: 202.17

Names & synonyms

1533-03-53'-(Trifluoromethyl)propiophenone1-Propanone, 1-[3-(trifluoromethyl)phenyl]-Propiophenone, 3'-(trifluoromethyl)ethyl 3-(trifluoromethyl)phenyl ketoneDTXSID201653071-Propanone, 1-(3-(trifluoromethyl)phenyl)-RefChem:869674DTXCID9087798642-503-31-(3-(Trifluoromethyl)phenyl)propan-1-one1-[3-(trifluoromethyl)phenyl]propan-1-one

Show more names

FluoroMethylacetone3-TRIFLUORMETHYLPROPIOPHENONE4,4,4-Trifluoro-1-phenylbutan-1-one3'-(Trifluoromethyl)propiophenone97%3'-(Trifluoromethyl)propiophenone 97%3'-(Trifluoromethyl)propiophenone, 98%

3-(Trifluoromethyl)propiophenonem-TrifluoromethylpropiophenoneMFCD00039227SCHEMBL716488CS-W0155183'-(Trifluoromethyl)propiophenone, 97%AC-114133/'-(TRIFLUOROMETHYL)PROPIOPHENONE

Database identifiers

CAS: 1533-03-5
PubChem CID

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 18 °C · 18 °C
Boiling point: 216 · 216-217 °C(lit.)
Density: 1.202 g/mL · 1.202 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4620(lit.)
Flash point: 227 °F · 227 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.202 · 1.202
BRN: 2101539 · 2101539
InChI: 1S/C10H9F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6H,2H2,1H3
InChIKey: UBTPNKXHYILGJU-UHFFFAOYSA-N
SMILES: CCC(=O)c1cccc(c1)C(F)(F)F
CAS DataBase Reference: 1533 · 1533-03-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.