3,3,3-Trifluoropropanal

HCID 68028CAS 460-40-2

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Basic information

Standard SMILES: O=CCC(F)(F)F
InChIKey: UTMIEQASUFFADK-UHFFFAOYSA-N
Molecular formula: C3H3F3O
Average molar mass: 112.05 g/mol
Monoisotopic mass: 112.01359938

Overview

structure in first source

Names & identifiers

Preferred name: 3,3,3-Trifluoropropanal
IUPAC: 3,3,3-trifluoropropanal
English name: 3,3,3-Trifluoropropanal
Molecular formula: C3H3F3O
Molecular weight: 112.05

Names & synonyms

3,3,3-Trifluoropropanal460-40-2Propanal, 3,3,3-trifluoro-DTXSID3073189RefChem:90733DTXCID5040465671-022-13,3,3-TrifluoropropionaldehydeTrifluoropropionaldehydeMFCD00156074BRN 17435083,3,3-Trifluoropropanal, AldrichCPR

Show more names

3,3,3-Trifluoropropanal hydrateAKOS B014012ART-CHEM-BB B0140123,3,3-Trifluoropropal3,3,3-trifluoro-propana3,3,3-trifluoropylaldehyde3,3,3-trifluoro-propionaldehyd

3,3,3-Trifluoropropanal, tech gradeAB04146BS-42447EN300-49256F88240Propanal,3,3,3-trifluoro-Propionaldehyde, 3,3,3-trifluoro-trifluoromethylacetaldehyde

Database identifiers

CAS: 460-40-2
PubChem CID: 68028
DTXSID: DTXSID3073189
EC Number: 671-022-1
Nikkaji: J1.460.047G

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 65.1

Physicochemical properties

Boiling point: 56 °C · 56°C
Density: 1.301 · 1.301
refractive index: 1.309 · 1.309
storage temp.: -20 °C, · -20°C, stored under nitrogen
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2
InChIKey: UTMIEQASUFFADK-UHFFFAOYSA-N
SMILES: C(=O)CC(F)(F)F
CAS DataBase Reference: 460 · 460-40-2(CAS DataBase Reference)
EPA Substance Registry System: 3 · Propanal, 3,3,3-trifluoro- (460-40-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi,F
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 1993 · 1993
RTECS: 2801000 · UE2801000
Hazard Note: Flammable/Irritant

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (20%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

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