N-メチル-1,1,2,2,3,3,4,4,4-ノナフルオロ-1-ブタンスルホンアミド

1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide

HCID 109968

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 68298-12-4
標準SMILES: CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: GFZPUWKGPNHWHD-UHFFFAOYSA-N
分子式: C4F9SO2NHCH3
平均分子量: 313.14 g/mol
単同位体質量: 312.98190335

名称と識別子

優先名称: 1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
IUPAC: 1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
現地名: N-メチル-1,1,2,2,3,3,4,4,4-ノナフルオロ-1-ブタンスルホンアミド
英語名: N-(Methyl)nonafluorobutanesulfonamide
分子式: C5H4F9NO2S
分子量: 313.14

名称と別名

N-Methylperfluorobutanesulfonamide1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamideRefChem:409537614-396-368298-12-4N-(Methyl)nonafluorobutanesulfonamideMeFBSA1,1,2,2,3,3,4,4,4-Nonafluoro-N-methyl-1-butanesulfonamideMFCD19707291C5H4F9NO2SPFBSAm-Me

名称をさらに表示

N-メチル-1,1,2,2,3,3,4,4,4-ノナフルオロ-1-ブタンスルホンアミドN-メチル-1,1,2,2,3,3,4,4,4-ノナフルオロブタン-1-スルホンアミド1,1,2,2,3,3,4,4,4-ノナフルオロ-N-メチル-1-ブタンスルホンアミドＮ-メチルペルフルオロ-1-ブタンスルホンアミドN-Methyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamideN-Methyl-1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonamide

C4F9SO2NHCH3SCHEMBL155471SCHEMBL394730DTXSID1071373methyl perfluorobutane sulfonamideN-MethylnonafluorobutanesulfonamideFM83533NS00011240

データベース識別子

CAS: 68298-12-4
PubChem CID: 109968
DTXSID: DTXSID1071373
EC Number: 614-396-3
Nikkaji: J429.789J

物性

構造計算による物性

XLogP: 2.6
極性表面積: 54.6 Å²
水素結合供与体数: 1
水素結合受容体数: 12
回転可能結合数: 4
重原子数: 18
形式電荷: 0
複雑度: 406

実験および物理化学的性質

PFAS · 6 件

PFAS -> Perfluoroalkylsulfonamides

PFAS -> PFalkylsulfonamides (FASA)

PFAS -> non-polymer

PFAS -> OECD Category

PFAS -> Other/unspecified

PFAS -> Perfluoroalkane sulfonyl fluoride (PASF)-based substances

Physical DescriptionCBI

Collision Cross Section138.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]

物理化学的性質

融点: 33 · 33-38°C
沸点: 215 ℃ · 215℃ at 101.325kPa
比重(密度): 1.646 · 1.646±0.06 g/cm3(Predicted)
蒸気圧: 1.333 · 1.333-2.533Pa at 20-25℃
貯蔵温度: Refrigerator
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 7.58 · 7.58±0.40(Predicted)
色: オフホワイトからペールイエロー
LogP: 3.59 · 3.59
EPAの化学物質情報: 1 · 1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl- (68298-12-4)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (36.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P305+P351+P338, P318, P321, P330, P337+P317, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 4 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

1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Cease Manufacture Update: 30-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32215

Hazard Classes and CategoriesAcute Tox. 3 (36.8%)

安全データ

tsca: TSCA listed
hs_code: 2935909099

化学と産業

用途と製造

Uses · 2 件

• Surfactants for inks, paints, waxes [Ref: Norwegian Environment Agency. 2017. Investigation of Sources of PFBS into the Environment (M-759).]

non-polymer PFAS -> Printing (Inks) -> Toner and printer inks

U.S. Production2023: 50,000 - <250,000 lb

Industry UsesIntermediate

Use Classification · 2 件

PFAS (per- and polyfluoroalkyl substances) -> OECD Category

PFAS -> PFalkylsulfonamides (FASA)

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-: ACTIVE

応用分野

使用1,1,2,2,3,3,4,4,4-Nonafluoro-N-methyl-1-butanesulfonamide is derived from Nonafluoro-1-butanesulfonyl Fluoride (N649320), which is a useful perfluorinated compound (PFC) used in organic synthesis.