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1,1,1-Trifluoroacetone

1,1,1-Trifluoroacetone structure

CAS No:
421-50-1
Formula:
C3H3F3O
Chemical Name:
1,1,1-Trifluoroacetone
Synonyms:
2-Propanone,1,1,1-trifluoro-;1,1,1-Trifluoro-2-propanone;1,1,1-Trifluoroacetone;Trifluoromethyl methyl ketone;Methyl trifluoromethyl ketone;3,3,3-Trifluoroacetone;α,α,α-Trifluoroacetone;NSC 66412
Categories:
Organic Chemistry > Amides

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Description

1,1,1-Trifluoroacetone is CLEAR COLOURLESS LIQUID

1,1,1-Trifluoroacetone Basic Attributes

Molecular Weight：

112.05100

Exact Mass：

112.05

EC Number：

207-005-9

UNII：

K987U5C2CX

NSC Number：

66412

DSSTox ID：

DTXSID9059963

HScode：

29147090

Characteristics

PSA：

17.07000

XLogP3：

1.13770

Appearance：

Clear, colorless liquid. Like chloroform odor

Density：

1.282 g/cm³

Melting Point：

-78ºC

Boiling Point：

22 °C

Flash Point：

-30ºC

Refractive Index：

n20/D 1.3(lit.)

Water Solubility：

Micible with water.

Storage Conditions：

2-8ºC

Vapor Pressure：

13.62 psi ( 20 °C)

Henrys Law Constant：

7.81e-06 atm-m3/mole

OH：

1.51e-14 cm3/molecule*sec

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 1993

wgk germany：

hazard class code：

R12; R36/37/38

safety instructions：

S16-S26-S33-S37/39-S9

Marks：

F+; Xi

Precautionary statement(s)：

P210-P261-P305 + P351 + P338

Hazard Statements：

H224-H315-H319-H335

GHS Classification：

|Danger|H224 (100%): Extremely flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P273, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 53 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1,1,1-Trifluoroacetone Use and Manufacturing

Uses

Used as intermediate of bioactive substance and antihypertensive drug, and as effective synthetic building block and trifluoromethyl reaction reagent.

Manufacturing Info：

2-Propanone, 1,1,1-trifluoro-: ACTIVE

Computed Properties

Molecular Weight:112.05
XLogP3:1.1
Hydrogen Bond Acceptor Count:4
Exact Mass:112.01359920
Monoisotopic Mass:112.01359920
Topological Polar Surface Area:17.1
Heavy Atom Count:7
Complexity:82.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Acetic acid

Trifluoroacetic acid

Ethyl 4,4,4-trifluoroacetoacetate

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