4,5-ジフルオロフタル酸無水物

4,5-Difluorophthalic Anhydride

HCID 639745

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 18959-30-3
標準SMILES: O=C1OC(=O)c2cc(F)c(F)cc21
InChIKey: UATBWQQFLABWKR-UHFFFAOYSA-N
分子式: C8H2F2O3
平均分子量: 184.1 g/mol
単同位体質量: 183.99720036

名称と識別子

優先名称: 4,5-Difluorophthalic Anhydride
IUPAC: 5,6-difluoro-2-benzofuran-1,3-dione
現地名: 4,5-ジフルオロフタル酸無水物
英語名: 4,5-DIFLUOROPHTHALIC ANHYDRIDE
分子式: C8H2F2O3
分子量: 184.1

名称と別名

4,5-DIFLUOROPHTHALIC ANHYDRIDE18959-30-3DTXSID10348667RefChem:507717DTXCID40299739808-095-85,6-Difluoroisobenzofuran-1,3-dione5,6-difluoro-2-benzofuran-1,3-dione1,3-isobenzofurandione, 5,6-difluoro-MFCD086950335,6-difluoro-1,3-dihydro-2-benzofuran-1,3-dione4,5 difluorophthalic anhydride

名称をさらに表示

4,5-ジフルオロフタル酸無水物4,5-ジフルオロ無水フタル酸PA-2F6-deoxy-6-fluorohexopyranose4,5-Difluorophthalic Anhydride >4,5-DIFLUOROPHTHALIC ANHYDRIDE 98%4,5-DIFLUOROPHTHALIC ANHYDRIDE，97%4,5-difluoro-1,3-Isobenzofurandione5,6-difluoro-1,3-Isobenzofurandione

AC-9809SY013434D4716EN300-933354,5-DifluorophthalicanhydrideFT-06013594,5-difluorophtalic anhydrid4,5-difluorophtalic anhydride

データベース識別子

CAS: 18959-30-3
PubChem CID: 639745
DTXSID: DTXSID10348667
EC Number: 808-095-8
Nikkaji: J1.044.749F

物性

構造計算による物性

XLogP: 1.5
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 240

物理化学的性質

融点: 99 · 99-100℃
沸点: 321.2 · 321.2±32.0 °C(Predicted)
比重(密度): 1.658 · 1.658
貯蔵温度: 30 °C · Store below +30°C.
外見: solid
色: Gray
InChI: InChI=1S/C8H2F2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2H
InChIKey: UATBWQQFLABWKR-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(F)C(F)=C2)C(=O)O1
CAS データベース: 18959 · 18959-30-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

安全データ

wgk: WGK 3
hs_code: 29329990
hazard_code: Xi
hazard_note: Irritant
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明4,5-Difluorophthalic anhydride (CPA) is located on the twofold axis of the space group C2/c; the molecules are stacked in a two-dimensional sheet. It has a similar two-dimensional molecular sheet as 5,6-dichlorobenzfurazan 1-oxide (CBF), 4,5-dibromophthalic anhydride. The disordered CBF molecule is pseudoisomeric with the CPA molecule.