Benzoyl isothiocyanate (HCID 68284)

名称と識別子

優先名称: Benzoyl isothiocyanate
IUPAC: benzoyl isothiocyanate
現地名: イソチオシアン酸ベンゾイル
英語名: Benzoyl isothiocyanate
分子式: C8H5NOS
分子量: 163.2

名称と別名

Benzoyl isothiocyanate532-55-8Benzoylthiocarbimiden-benzoyl isothiocyanateBenzoic acid, anhydride with HNCSBenzoic acid, anhydride with isothiocyanic acidUNII-U8J7Q32B86U8J7Q32B86EINECS 208-540-0NSC 29259NSC-29259DTXSID00201257

名称をさらに表示

イソチオシアン酸ベンゾイルベンゾイルイソチオシアナートベンゾイルチオカルボイミドイソチオシアン酸N-ベンゾイルイソチオシアン酸ベンゾイル, 98%ベンゾイルイソチオシアナートBenzoylisothiocyanteBenzoylisothiocyanatEpinastine Impurity 29N-BENZOYLISOTHIOCYANATEBenzoylIsothiocyanate>Benzoyl isothiocyate, 98%Chloropyramine Impurity 3

BENZOYL ISOTHIOCYANATE [MI]ISOTHIOCYANIC ACID, ANHYDRIDE WITH BENZOIC ACIDRefChem:118782DTXCID00123748208-540-0CPEKAXYCDKETEN-UHFFFAOYSA-NBenzoylisothiocyanateIsothiocyanic Acid Benzoyl Ester

データベース識別子

CAS: 532-55-8
PubChem CID: 68284
DTXSID: DTXSID00201257
UNII: U8J7Q32B86
EC Number: 208-540-0
Nikkaji: J6.990F

物性

構造計算による物性

XLogP: 3.2
極性表面積: 61.5 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: 1
重原子数: 11
形式電荷: 0
複雑度: 190

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 128 °C · 128 °C
沸点: 128 · 128-131 °C/15 mmHg (lit.)
比重(密度): 1.214 g/mL · 1.214 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.6354(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム
外見: 液体
色: クリアイエローからオレンジブラウン
比重: 1.214 · 1.214
水溶解度: ほとんど溶けない
Merck: 14 · 14,1114
BRN: 606716 · 606716
InChI: 1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
InChIKey: CPEKAXYCDKETEN-UHFFFAOYSA-N
SMILES: O=C(N=C=S)c1ccccc1
CAS データベース: 532 · 532-55-8(CAS DataBase Reference)
NISTの化学物質情報: Benzoyl isothiocyanate(532-55-8)

化学的性質

化学的特性CLEAR YELLOW TO ORANGE-BROWN LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (87.8%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 49 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

Regulatory InformationBenzoyl isothiocyanate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (87.8%)

安全データ

wgk: 3
tsca: T
ridadr: UN 2810 6.1/PG 3
hs_code: 29309070
risk_code: 25-32-36-43-42/43-36/37/38-20/21/22
化審法: (3)-3243
消防法: 危-4-3-III
hazard_code: T,Xi
hazard_note: Lachrymatory/Moisture Sensitive
safety_code: 26-36/37-45-36/37/39
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

用途有機合成原料。

使用Benzoyl isothiocyanate has been used in the preparation of:1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea, new thiourea derivativeguanine

調製方法 · 1 件

純化方法Distil the isothiocyanate over a small amount of P2O5, whereby the distillate crystallises in prisms. It is readily hydrolysed by H2O to give benzamide and benzoylurea, but with NH3 it gives benzoylurea m 210o which can be recrystallised from EtOH. [Hill & Degnan J Am Chem Soc 62 1595 1940, Terss & McEwen J Am Chem Soc 76 580 1954, Frank & Smith Org Synth Coll Vol III 735 1955, Beilstein 9 IV 777.]