3-シアノフェニルイソチオシアナート

3-Cyanophenyl isothiocyanate

HCID 76578CAS 3125-78-8

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1cccc(N=C=S)c1
InChIKey: UXCYPHCFQAFVFH-UHFFFAOYSA-N
分子式: C8H4N2S
平均分子量: 160.2 g/mol
単同位体質量: 160.00951913

名称と識別子

優先名称: 3-Cyanophenyl isothiocyanate
IUPAC: 3-isothiocyanatobenzonitrile
現地名: 3-シアノフェニルイソチオシアナート
英語名: 3-Cyanophenyl isothiocyanate
分子式: C8H4N2S
分子量: 160.2

名称と別名

3-Cyanophenyl isothiocyanate3-isothiocyanatobenzonitrileRefChem:500648625-819-63125-78-83-CYANOPHENylisoTHIOCYANATEBenzonitrile, 3-isothiocyanato-MFCD00041070m-Cyanophenyl isothiocyanateSCHEMBL843325SCHEMBL29724730DTXSID50185179

名称をさらに表示

3-イソチオシアナトベンゾニトリル3-シアノフェニルイソチオシアナートイソチオシアン酸3-シアノフェニル3-Cyanophenyl isothiocyate, 99%3-Cyanophenyl isothiocyanate 98%5-methyl-2-oxo-N2-(phenylmethyl)-1,3,2$l^{5}-dioxaphosphorinane-2,5-diamine

3-isothiocyanatobenzenecarbonitrileUXCYPHCFQAFVFH-UHFFFAOYSA-N3-Cyanophenyl isothiocyanate, 98%AKOS000212350AS-75519BP-11157SY062176ST50824779

データベース識別子

CAS: 3125-78-8
PubChem CID: 76578
DTXSID: DTXSID50185179
EC Number: 625-819-6
Nikkaji: J265.501B

物性

構造計算による物性

XLogP: 3.1
極性表面積: 68.2 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 221

実験および物理化学的性質

LogP3.13

物理化学的性質

融点: 64 · 64-66 °C(lit.)
沸点: 303.1 · 303.1±25.0 °C(Predicted)
比重(密度): 1.2628 · 1.2628 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: 2 · 2-8°C
水溶解度: 102.7 mg/L · 102.7mg/L(25℃)
BRN: 2803099 · 2803099
InChI: 1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChIKey: UXCYPHCFQAFVFH-UHFFFAOYSA-N
SMILES: S=C=Nc1cccc(c1)C#N
CAS データベース: 3125 · 3125-78-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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 (97.7%)

安全データ

wgk: 3
ridadr: UN 1759 8/PG 3
hs_code: 29309090
risk_code: 20/21/22-34-42
hazard_code: C,T
safety_code: 22-26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralResp. Sens. 1Skin Corr. 1BSkin Sens. 1
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用3-Cyanophenyl isothiocyanate may be used in the synthesis of ((3-cyanophenyl)amino)((2-phenylethyl)amino)methane- 1-thione and N-((3-cyanophenyl)carbamothioyl)benzimidamide.

一般的な説明3-Cyanophenyl isothiocyanate, also known as 3-isothiocyanatobenzonitrile, is an organic building block containing an isocyanate group Its freezing point, density and refractive index have been reported.