CAS 141106-52-7 2,4-Difluoro-1-isothiocyanatobenzene (HCID 518879)

基本情報

CAS: 141106-52-7
標準SMILES: Fc1ccc(N=C=S)c(F)c1
InChIKey: ABGGPKIFVAIRGU-UHFFFAOYSA-N
分子式: C7H3F2NS
平均分子量: 171.17 g/mol
単同位体質量: 170.99542654

名称と識別子

優先名称: 2,4-Difluoro-1-isothiocyanatobenzene
IUPAC: 2,4-difluoro-1-isothiocyanatobenzene
現地名: イソチオシアン酸2,4-ジフルオロフェニル
英語名: 2,4-DIFLUOROPHENYL ISOTHIOCYANATE
分子式: C7H3F2NS
分子量: 171.17

名称と別名

2,4-Difluoro-1-isothiocyanatobenzeneRefChem:443521624-035-12,4-Difluorophenyl isothiocyanate141106-52-7MFCD000410442,4-difluoro-1-isothiocyanato-benzeneBenzene, 2,4-difluoro-1-isothiocyanato-2,4-difluoro(isothiocyanato)benzeneDTXSID003338402,4-difluoro-phenyl isothiocyanateCK1145

名称をさらに表示

イソチオシアン酸2,4-ジフルオロフェニル2,4-ジフルオロフェニルイソチオシアネート2,4-ジフルオロフェニルイソチオシアネート, 97%2,4-difluorophenylisothioicyanate2,4-Difluorophenylisothiocyanate97%2,4-DifluorophenylIsothiocyanate>2,4-Difluorophenyl isothiocyate, 99%2,4-Difluoro-1-isothiocyanato-benzen2,4-Difluorophenyl isothiocyanate 97%

AKOS001358595SY048957D3454EN300-012432,4-difluorobenzenisothiocyanateIsothiocyanic Acid 2,4-Difluorophenyl EsterA21652SCHEMBL156589

データベース識別子

CAS: 141106-52-7
PubChem CID: 518879
DTXSID: DTXSID00333840
EC Number: 624-035-1
Nikkaji: J1.470.907J

物性

構造計算による物性

XLogP: 3.5
極性表面積: 44.5 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: 1
重原子数: 11
形式電荷: 0
複雑度: 179

物理化学的性質

沸点: 46 · 46-48 °C/0.5 mmHg (lit.)
比重(密度): 1.349 g/mL · 1.349 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.598(lit.)
闪点: 199 °F · 199 °F
貯蔵温度: RT, stored under nitrogen
外見: clear liquid
色: Colorless to Light orange to Yellow
比重: 1.349 · 1.349
BRN: 6919744 · 6919744
InChI: 1S/C7H3F2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey: ABGGPKIFVAIRGU-UHFFFAOYSA-N
SMILES: Fc1ccc(N=C=S)c(F)c1
CAS データベース: 141106 · 141106-52-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4-Difluorophenyl isothiocyanate(141106-52-7)

化学的性質

化学的特性Pink to red liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 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 (10.9%)

安全データ

wgk: 3
ridadr: 2810
hs_code: 29309090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi,T
hazard_note: Toxic
safety_code: 23-26-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2,4-Difluorophenyl isothiocyanate may be used in the synthesis of the following 2-(4-(4-X-phenylsulfonyl)benzoyl)-N-(2,4-difluorophenyl)hydrazinecarbothioamides:N-(2,4-difluorophenyl)-2-(4-(phenylsulfonyl)benzoyl)hydrazinecarbothioamide2-(4-(4-chlorophenylsulfonyl)benzoyl)-N-(2,4-difluorophenyl)hydrazinecarbothioamide2-(4-(4-bromophenylsulfonyl)benzoyl)-N-(2,4-difluorophenyl)hydrazinecarbothioamide

一般的な説明2,4-Difluorophenyl isothiocyanate is a fluorinated building block. Its enthalpy of vaporization at boiling point (490.15K) has been reported to be 42.939kjoule/mol.