テトラクロロフタロニトリル

1,2-Benzenedicarbonitrile, 3,4,5,6-tetrachloro-

HCID 16057CAS 1953-99-7

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N
InChIKey: OQHXZZGZASQSOB-UHFFFAOYSA-N
分子式: C8Cl4N2
平均分子量: 265.9 g/mol
単同位体質量: 263.88155872

名称と識別子

優先名称: 1,2-Benzenedicarbonitrile, 3,4,5,6-tetrachloro-
IUPAC: 3,4,5,6-tetrachlorobenzene-1,2-dicarbonitrile
現地名: テトラクロロフタロニトリル
英語名: 3,4,5,6-Tetrachlorophthalonitrile
分子式: C8Cl4N2
分子量: 265.91

名称と別名

Tetrachlorophthalonitrile1953-99-73,4,5,6-Tetrachlorobenzene-1,2-dicarbonitrile3,4,5,6-Tetrachlorophthalonitrileo-TCPNo-Tetrachlorophthalodinitrileo-PHTHALODINITRILE, TETRACHLORO-3,4,5,6-Tetrachloro-1,2-benzenedicarbonitrile1,2-Benzenedicarbonitrile, 3,4,5,6-tetrachloro-GG84DM2R55EINECS 217-783-1BRN 1882303

名称をさらに表示

3,4,5,6-テトラクロロフタロニトリル3,4,5,6-テトラクロロ-1,2-ベンゼンジカルボニトリルテトラクロロフタロニトリルテトラクロロフタロジニトリルペルクロロフタロニトリルテトラクロロベンゼン-1,2-ジカルボニトリルZ-CHLOROTHALONILPerchlorophthalonitrile6-TetrachlorophthalonitrileTetrachloro-o-phthalonitrile

DTXSID20173189RefChem:411088DTXCID90956801,2-Benzenedicarbonitrile, 3,4,5,6-tetrachloro-(9CI)Phthalonitrile, tetrachloro-Benzenedicarbonitrile, tetrachloro-MFCD00019740Tetrachlorophthalodinitrile

データベース識別子

CAS: 1953-99-7
PubChem CID: 16057
DTXSID: DTXSID20173189
UNII: GG84DM2R55
EC Number: 217-783-1
Nikkaji: J35.440F

物性

構造計算による物性

XLogP: 2.9
極性表面積: 47.6 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 282

物理化学的性質

融点: 249 · 249-252 °C (dec.)(lit.)
沸点: 350 °C · 350°C (rough estimate)
比重(密度): 1.7395 · 1.7395 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Almost white
CAS データベース: 1953 · 1953-99-7(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,2-Benzenedicarbonitrile, 3,4,5,6-tetrachloro-(1953-99-7)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H312 (97.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, 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

Regulatory Information1,2-Benzenedicarbonitrile, 3,4,5,6-tetrachloro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

安全データ

wgk: 3
rtecs: TI8225000
ridadr: UN 3077 9/PG III
毒性: mouse,LD50,intraperitoneal,66mg/kg (66mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Industrial Health. Vol. 4, Pg. 11, 1966.
hs_code: 2926.90.4801
risk_code: 20/21/22
化審法: (3)-1783
hazard_code: Xn
safety_code: 36
hazard_class: 9
packing_group: III
毒劇物取締法: 劇物

化学と産業

応用分野 · 1 件

使用3,4,5,6-Tetrachlorophthalonitrile can be used as a reagent in chemical reactions or as an intermediate in organic synthesis. 3,4,5,6-Tetrachlorophthalonitrile and 3,4,5,6-Tetrachlorophthalonitrile can be used as substrates with various phenoxy compounds in nucleophilic aromatic substitution reactions to prepare 3,4,6-trihalo-5-p-substituted phenoxyphthalonitrile containing four substituents other than hydrogen[1].