CAS 430-51-3 Fluoroacetone (HCID 9889)

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Basic information

CAS: 430-51-3
Standard SMILES: CC(=O)CF
InChIKey: MSWVMWGCNZQPIA-UHFFFAOYSA-N
Molecular formula: C3H5FO
Average molar mass: 76.07 g/mol
Monoisotopic mass: 76.03244294

Names & identifiers

Preferred name: Fluoroacetone
IUPAC: 1-fluoropropan-2-one
English name: Fluoroacetone
Molecular formula: C3H5FO
Molecular weight: 76.07

Names & synonyms

FLUOROACETONE430-51-31-Fluoro-2-propanoneNSC-21302735L3MV2UGDTXSID70195619RefChem:140913DTXCID60118110207-064-01-fluoropropan-2-one1-Fluoroacetone2-Propanone, 1-fluoro-

Show more names

CH3COCH2FFluoroacetone99%Fluoroacetone 99%Fluoroacetone,97%Methyl(fluoromethyl) ketone

MFCD00000451NSC21302Mono-fluoroacetoneAcetone, fluoro-EINECS 207-064-0monofluoroacetonealpha-Fluoroacetone1-Fluoroacetone #

Database identifiers

CAS: 430-51-3
PubChem CID: 9889
DTXSID: DTXSID70195619
UNII: 735L3MV2UG
EC Number: 207-064-0
Nikkaji: J50G

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 5
Formal charge: 0
Complexity: 42

Experimental & physicochemical properties

Vapor Pressure63.4 [mmHg]

Physical DescriptionColorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Boiling point: 75 °C · 75 °C (lit.)
Density: 1.054 g/mL · 1.054 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.37(lit.)
Flash point: 45 °F · 45 °F
storage temp.: 2 · 2-8°C
form: Powder
Specific Gravity: 1.054 · 1.054
color: Red to dark red
Henry's Law Constant: 4.6 · 4.6×10-1 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
InChI: 1S/C3H5FO/c1-3(5)2-4/h2H2,1H3
InChIKey: MSWVMWGCNZQPIA-UHFFFAOYSA-N
SMILES

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]

P210, P233, P240, P241, P242, P243, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P320, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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.

Hazard information

Hazards Summary · 1 item

Causes multiple liver effects, acute tubular necrosis and changes in the spleen in inhalation lethal-concentration studies of mice; [RTECS] A lachrymator and vesicant; Highly toxic by ingestion, inhalation, and skin absorption; Targets the liver, spleen, and kidney; [Sigma-Aldrich MSDS] See Chloroacetone.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Acute Tox. 2 (100%)；Acute Tox. 2 (100%)；Acute Tox. 2 (100%)

Toxicology

Adverse Effects · 1 item

Nephrotoxin - The chemical is potentially toxic to the kidneys in the occupational setting.；Dermatotoxin - Skin burns.；Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

Chemistry & industry

Applications

UsesFluoroacetone has been used as a catalyst to study the kinetics of the ketone-catalysed decomposition of peroxymonosulfuric acid (Caro′s acid).

General DescriptionAldolizations of fluoroacetone with aldehydes mediated by organocatalyst yield products with high enantioselectivities.