オクタフルオロアジピン酸

Octafluoroadipic acid

HCID 67640CAS 336-08-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIKey: AXRSOGFYDSXLQX-UHFFFAOYSA-N
分子式: OHC(O)C4F8COOH
平均分子量: 290.06 g/mol
単同位体質量: 289.9825343

名称と識別子

優先名称: Octafluoroadipic acid
IUPAC: 2,2,3,3,4,4,5,5-octafluorohexanedioic acid
現地名: オクタフルオロアジピン酸
英語名: Octafluoroadipic acid
分子式: C6H2F8O4
分子量: 290.06

名称と別名

Octafluoroadipic acid336-08-3Perfluoroadipic acid2,2,3,3,4,4,5,5-Octafluorohexanedioic acidHexanedioic acid, octafluoro-EINECS 206-407-1Hexanedioic acid, 2,2,3,3,4,4,5,5-octafluoro-AI3-19372RefChem:855791Hexanedioic acid, octafluoroHexanedioic acid, 2,2,3,3,4,4,5,5octafluoro206-407-1

名称をさらに表示

オクタフルオロアジピン酸2,2,3,3,4,4,5,5-オクタフルオロヘキサン二酸ペルフルオロアジピン酸オクタフルオロヘキサン二酸パーフルオロアジピン酸2,2,3,3,4,4,5,5-オクタフルオロアジピン酸RARECHEM AL BO 0766Octafluoroadipicacid97%OctafluoroadipicAcid>Perfluoroadipic acid 97%OCTAFLUOROADIPIC ACID 98%octafluoro-hexanedioicaci

Octafluorohexanedioic acidPerfluorohexanedioic AciddiPFHxANCIStruc2_001295MFCD00066405DTXSID4059833HPFLDCA n=4Hexanedioic acid,2,2,3,3,4,4,5,5-octafluoro-

データベース識別子

CAS: 336-08-3
PubChem CID: 67640
DTXSID: DTXSID4059833
ChEMBL: CHEMBL1741942
EC Number: 206-407-1
Nikkaji: J20.400E

物性

構造計算による物性

XLogP: 2
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 12
回転可能結合数: 5
重原子数: 18
形式電荷: 0
複雑度: 340

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

PFAS · 6 件

PFAS -> Perfluorocarboxylic acids

PFAS -> non-polymer

PFAS -> Perfluoroalkyl acids (PFAAs)

PFAS -> OECD Category

PFAS -> Other/unspecified

Physical DescriptionSolid; [SynQuest Laboratories MSDS]

Collision Cross Section130.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]

物理化学的性質

融点: 132 · 132-134°C
沸点: 274.4 · 274.4±35.0 °C(Predicted)
比重(密度): 1.806 · 1.806±0.06 g/cm3(Predicted)
水溶解度: almost transparency in Water
外見: powder to crystal
酸解離定数(Pka): 0.22 · 0.22±0.10(Predicted)
色: White to Almost white
安定性: 安定。不燃性。強塩基とは相容れない。
InChI: InChI=1S/C6H2F8O4/c7-3(8,1(15)16)5(11,12)6(13,14)4(9,10)2(17)18/h(H,15,16)(H,17,18)
InChIKey: AXRSOGFYDSXLQX-UHFFFAOYSA-N
SMILES: C(O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)=O
CAS データベース: 336 · 336-08-3(CAS DataBase Reference)
EPAの化学物質情報: 2 · Hexanedioic acid, 2,2,3,3,4,4,5,5-octafluoro- (336-08-3)

化学的性質

化学的特性white crystals with an acrid odour

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract; [SynQuest Laboratories MSDS] See Perfluorobutyric acid.

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

tsca: TSCA listed
rtecs: MO1925000
ridadr: 3261
hs_code: 29171900
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-60-45-28-24/25-22
hazard_class: CORROSIVE

化学と産業

用途と製造

Uses · 2 件

• Top antireflective coating in lithography [Ref: CAS2019 (JP2009145658)]

non-polymer PFAS -> Semiconductor Industry -> Anti-reflective coating

Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category

General Manufacturing InformationHexanedioic acid, 2,2,3,3,4,4,5,5-octafluoro-: ACTIVE

応用分野

用途有機合成原料。

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