Methyl trifluoromethyl ketone (HCID 9871)

名称と識別子

優先名称: Methyl trifluoromethyl ketone
IUPAC: 1,1,1-trifluoropropan-2-one
現地名: 1,1,1-トリフルオロプロパン-2-オン
英語名: 1,1,1-Trifluoroacetone
分子式: C3H3F3O
分子量: 112.05

名称と別名

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

名称をさらに表示

1,1,1-トリフルオロプロパン-2-オン1,1,1-トリフルオロ-2-プロパノン1,1,1-トリフルオロアセトンメチル(トリフルオロメチル)ケトントリフルオロアセトン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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.1
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 82.7

実験および物理化学的性質

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]

物理化学的性質

融点: -78 °C · -78 °C
沸点: 22 °C · 22 °C(lit.)
比重(密度): 1.252 g/mL · 1.252 g/mL at 25 °C(lit.)
蒸気圧: 13.62 psi · 13.62 psi ( 20 °C)
屈折率: 20 · n20/D 1.3(lit.)
闪点: 23 °F · −23 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム、メタノール
外見: 液体
色: 無色透明
水溶解度: 混和性
BRN: 1748614 · 1748614
Henry's Law Constant: 1.4 · 1.4×100 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
安定性: 揮発性
InChI: 1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3
InChIKey: FHUDAMLDXFJHJE-UHFFFAOYSA-N
SMILES: CC(=O)C(F)(F)F
CAS データベース: 421 · 421-50-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Propanone, 1,1,1-trifluoro-(421-50-1)
EPAの化学物質情報: 2 · 2-Propanone, 1,1,1-trifluoro- (421-50-1)

化学的性質

化学的特性1,1,1-Trifluoroacetone is CLEAR COLOURLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

毒性情報

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

安全データ

F: 19
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 1
hs_code: 29147090
risk_code: 12-36/37/38
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
packing_group: I
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Flam. Liq. 1Skin Corr. 1B
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

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

応用分野

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