Methyl trifluoromethyl ketone (HCID 9871)

Names & identifiers

Preferred name: Methyl trifluoromethyl ketone
IUPAC: 1,1,1-trifluoropropan-2-one
English name: 1,1,1-Trifluoroacetone
Molecular formula: C3H3F3O
Molecular weight: 112.05

Names & synonyms

1,1,1-TRIFLUOROACETONE421-50-11,1,1-Trifluoro-2-propanoneMethyl trifluoromethyl ketone2-Propanone, 1,1,1-trifluoro-Trifluoromethyl methyl ketone3,3,3-TrifluoroacetoneK987U5C2CXEINECS 207-005-9NSC 66412NSC-664121,1,1Trifluoroacetone

Show more names

CH3COCF31,1,1-trifluoro-propan-2-one1,1,1-TrifLuoroacetoneTrilfuoroacetone1,1,1-Trifluoroaceto

3,3,3TrifluoroacetoneRefChem:8181101,1,1Trifluoro2propanone207-005-9InChI=1/C3H3F3O/c1-2(7)3(4,5)6/h1H1,1,1-trifluoropropan-2-oneTrifluoroacetoneMFCD00000423

Database identifiers

CAS: 421-50-1
PubChem CID: 9871
DTXSID: DTXSID9059963
UNII: K987U5C2CX
EC Number: 207-005-9
Nikkaji: J48E

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 82.7

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Ketones

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials PropertiesSchoenflies notation

Vapor Pressure728.0 [mmHg]

Physical DescriptionClear colorless liquid; bp = 22 deg C; [Aldrich MSDS]

Physicochemical properties

Melting point: -78 °C · -78 °C
Boiling point: 22 °C · 22 °C(lit.)
Density: 1.252 g/mL · 1.252 g/mL at 25 °C(lit.)
vapor pressure: 13.62 psi · 13.62 psi ( 20 °C)
refractive index: 20 · n20/D 1.3(lit.)
Flash point: 23 °F · −23 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform, Methanol
form: Liquid
color: Clear colorless
Water Solubility: Miscible
Sensitive: Lachrymatory
BRN: 1748614 · 1748614
Henry's Law Constant: 1.4 · 1.4×100 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
Stability: Volatile
InChI: 1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3
InChIKey: FHUDAMLDXFJHJE-UHFFFAOYSA-N
SMILES: CC(=O)C(F)(F)F
CAS DataBase Reference: 421 · 421-50-1(CAS DataBase Reference)
FDA UNII: 987 U5C2CX · K987U5C2CX
NIST Chemistry Reference: 2 · 2-Propanone, 1,1,1-trifluoro-(421-50-1)
EPA Substance Registry System: 2 · 2-Propanone, 1,1,1-trifluoro- (421-50-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 224 · H224-H314-H318-H412
Precautionary statements: 210 · P210-P233-P240-P241-P242-P243-P280-P260-P264-P273-P303+P361+P353-P370+P378-P301+P330+P331-P363-P304+P340-P310-P305+P351+P338-P403+P235-P405-P501
PPE: Eyeshields, Faceshields, Gloves
Hazard Codes: F+,Xi,F
Risk Statements: 12 · 12-36/37/38
Safety Statements: 16 · 16-26-29-33-36-7/9-9-37/39-39
RIDADR: 1993 · UN 1993 3/PG 1
WGK Germany: 3 · 3
F: 19 · 19
Hazard Note: Flammable/Lachrymatory
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: I
HS Code: 29147090 · 29147090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 Eye · Aquatic Chronic 3Eye Dam. 1Flam. Liq. 1Skin Corr. 1B
REACH Registrations: Active
Limited Quantities: 0.5 L · 0.5 L (0.1 gallon)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (300g or 300ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H224 (100%): Extremely flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 160 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 04-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24736

1,1,1-Trifluoroacetone: HSNO Approval: HSR006891 Approved with controls

Hazards SummaryA skin and strong eye irritant; A lachrymator; [Aldrich MSDS]

Hazard Classes and CategoriesFlam. Liq. 1 (100%)

Toxicology

Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.

Safety data

F: 19
PPE: Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 1
hs_code: 29147090
risk_code: 12-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: F+,Xi,F
hazard_note: Flammable/Lachrymatory
safety_code: 16-26-29-33-36-7/9-9-37/39-39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: I
Hazard statements: H224-H314-H318-H412
Limited Quantities: 0.5 L (0.1 gallon)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (300g or 300ml)
REACH Registrations: Active
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Flam. Liq. 1Skin Corr. 1B
Precautionary statements: P210-P233-P240-P241-P242-P243-P280-P260-P264-P273-P303+P361+P353-P370+P378-P301+P330+P331-P363-P304+P340-P310-P305+P351+P338-P403+P235-P405-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Propanone, 1,1,1-trifluoro-: ACTIVE

Applications · 3 items

Uses1,1,1-Trifluoroacetone is used as intermediate of bioactive substance and antihypertensive drug, and as effective synthetic building block and trifluoromethyl reaction reagent.

Uses1,1,1-Trifluoroacetone is a general chemical reagent used in the synthesis of glucokinase-glucokinase regulatory protein) GK-GKRP disruptors which may act as potential targets for type II diabetics. Reactant for enantioselective cycloadditions.

UsesUsed in a synthesis of 2-trifluoromethyl-7-azaindoles starting with 2,6-dihalopyridines. The derived chiral imine was used to prepare enantiopure α-trifluoromethyl alanines and diamines via a Strecker reaction followed by either nitrile hydrolysis or reduction.

Upstream & downstream products

Downstream products

4-Amino-2-(trifluoromethyl)quinoline 2-METHYL-4-TRIFLUOROMETHYL-NICOTINIC ACID 3-Thiophenecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester 2-(TRIFLUOROMETHYL)QUINOLINE-4-CARBOXYLIC ACID trifluoromethylglyoxal-bis(guanylhydrazone)2-(TRIFLUOROMETHYL)QUINOLINE-4-CARBALDEHYDE Butanoic acid, 4,4,4-trifluoro-2,3-dihydroxy-3-methyl-HEXAFLUOROACETYLACETONE Ethyl 3-hydroxy-3-methyl-4,4,4-trifluorobutyrate 2-Butenoic acid, 4,4,4-trifluoro-3-methyl-, methyl ester 1,1,1-trifluoro-4-morpholin-4-yl-3-(morpholin-4-ylmethyl)butane-2,2-di ol 1,1,1,5,5,6,6,6-OCTAFLUORO-2,4-HEXANEDIONE

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

济南万兴达新材料科技有限公司0531-88064106 18253116016 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

上海炎泽化工有限公司15345144255 19975051755 · [email protected]

Related reactions

133 records

New reaction record

HRID 35879As reactantuspto-grants-1995_05

HRID 35880As reactantuspto-grants-1995_05

HRID 35881As reactantuspto-grants-1995_05

HRID 35885As reactantuspto-grants-1995_05

HRID 35886As reactantuspto-grants-1995_05

HRID 35888As reactantuspto-grants-1995_05

HRID 35894As reactantuspto-grants-1995_05

HRID 61948As reactantuspto-grants-2016_09

Linked notes

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Basic information