4-Chlorophenyl isothiocyanate (HCID 16480)

概要

structure

名称と識別子

優先名称: 4-Chlorophenyl isothiocyanate
IUPAC: 1-chloro-4-isothiocyanatobenzene
現地名: イソチオシアン酸4-クロロフェニル
英語名: 4-CHLOROPHENYL ISOTHIOCYANATE
分子式: C7H4ClNS
分子量: 169.63

名称と別名

4-Chlorophenyl isothiocyanate2131-55-71-CHLORO-4-ISOTHIOCYANATOBENZENEp-Chlorophenyl isothiocyanateBenzene, 1-chloro-4-isothiocyanato-Sch-20350NSC-20213DTXSID70175577393YTR4225RefChem:75421DTXCID9098068218-358-3

名称をさらに表示

イソチオシアン酸4-クロロフェニルイソチオシアン酸p-クロロフェニルp-クロロフェニルイソチオシアナート(4-クロロフェニル)イソチオシアナート4-クロロフェニルイソチオシアナートイソチオシアン酸4-クロロフェニル, 98%1-クロロ-4-イソチオシアナトベンゼンAKOS BBS-000044374-Chloroisothiocyanatobenzene4-(Isothiocyanato)chlorobenzene4-ChlorophenylIsothiocyanate>4-Chlorophenyl isothiocyate, 99%4-Chlorophenyl isothiocyanate 99%

1-chloro-4-isothiocyanato-benzene4-ChlorophenylisothiocyanateIsothiocyanic acid, p-chlorophenyl ester4-Chlor-phenyl-isothiocyanatMFCD00004810Isothiocyanic acid, 4-chlorophenyl ester4-chlorobenzenisothiocyanateSch 20350

データベース識別子

CAS: 2131-55-7
PubChem CID: 16480
DTXSID: DTXSID70175577
UNII: 393YTR4225
EC Number: 218-358-3
Nikkaji: J41.134E

物性

構造計算による物性

XLogP: 3.9
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: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 146

実験および物理化学的性質

SpringerMaterials PropertiesDensity

LogP3.91

物理化学的性質

融点: 42 · 42-44 °C(lit.)
沸点: 135 · 135-136 °C24 mm Hg(lit.)
比重(密度): 1.3181 · 1.3181 (rough estimate)
屈折率: 1.61 · 1.6100 (estimate)
闪点: 110 °C · 110 °C
貯蔵温度: Refrigerator (+4°C)
外見: powder to crystal
色: White to Light yellow
BRN: 471610 · 471610
InChI: InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: MZZVFXMTZTVUFO-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=C(N=C=S)C=C1
CAS データベース: 2131 · 2131-55-7(CAS DataBase Reference)

化学的性質

化学的特性light yellow crystalline mass

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (89.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 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. 3 (89.6%)

安全データ

F: 10-21-19
wgk: 3
rtecs: NX8473000
ridadr: UN 2206 6.1/PG 2
hs_code: 29309090
risk_code: 23/24-36/37/38-42-42/43-23/24/25
hazard_code: T
safety_code: 22-26-36/37/39-45-36/37
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
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4-Chlorophenyl isothiocyanate has been used in the synthesis of thiosemicarbazides. It was also used as building block for the synthesis of N-alkylated 2-arylaminobenzimidazoles.

調製方法 · 1 件

純化方法Check the IR first to see if free from OH frequencies. Triturate it with pet ether (b 30-60o) and decant the solvent. Repeat this 5times. The combined extracts are evaporated under reduced pressure to give almost pure compound as a readily crystallisable oil with a pleasant anise odour. It can be recrystallised from the minimum volume of EtOH at 50o (do not boil too long as it could react). It can be purified by vacuum distillation. [van der Kerk et al. Org Synth Coll Vol V 223 1973, Beilstein 12 IV 1214.] It is an IRRITANT and causes dermatitis; use gloves.