1H-Tetrazole, 5-chloro-1-phenyl- (HCID 84262)

名称と識別子

優先名称: 1H-Tetrazole, 5-chloro-1-phenyl-
IUPAC: 5-chloro-1-phenyltetrazole
現地名: 5-クロロ-1-フェニル-1H-テトラゾール
英語名: 5-Chloro-1-phenyl-1H-tetrazole
分子式: C7H5ClN4
分子量: 180.59

名称と別名

5-Chloro-1-phenyl-1H-tetrazole5-Chloro-1-phenyltetrazole1H-Tetrazole, 5-chloro-1-phenyl-5-Chloro-1-phenyl-1H-tetrazolEINECS 238-065-4AI3-61645DTXSID9065730RefChem:79970DTXCID2034625238-065-4DHELIGKVOGTMGF-UHFFFAOYSA-N14210-25-4

名称をさらに表示

5-クロロ-1-フェニル-1H-テトラゾール5-クロロ-1-フェニル-1H-テトラゾール塩化物5-クロロ-1-フェニルテトラゾールRARECHEM AQ NN 0459Allisartan Isoproxil Impurity 475-Chloro-1-phenyl-1H-tetrazole >5-Chloro-1-phenyl-1H-tetrazole,97%5-Chloro-1-phenyl-1H-tetrazole, 98+%

5-Chloro-1-Phenyl-1H-1,2,3,4-TetrazoleMFCD000031285-chloro-1-phenyl-tetrazole5-Chloro-1-phenyl-1H-1,2,3,4-tetraazole1-phenyl-5-chlorotetrazole5-chloro-1-phenyl-1,2,3,4-tetraazole1-Phenyl-5-chlortetrazolN-phenyl-5-chlorotetrazole

データベース識別子

CAS: 14210-25-4
PubChem CID: 84262
DTXSID: DTXSID9065730
EC Number: 238-065-4
Nikkaji: J269K

物性

構造計算による物性

XLogP: 1.5
極性表面積: 43.6 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: 12
形式電荷: 0
複雑度: 148

物理化学的性質

融点: 120 · 120-123 °C (lit.)
沸点: 297.55 °C · 297.55°C (rough estimate)
比重(密度): 1.3947 · 1.3947 (rough estimate)
屈折率: 1.611 · 1.6110 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 25 mg/mL · ジクロロメタン：可溶25mg/mL 無色透明
酸解離定数(Pka): -0.27 · -0.27±0.10(Predicted)
外見: solid
BRN: 139070 · 139070
InChI: 1S/C7H5ClN4/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H
InChIKey: DHELIGKVOGTMGF-UHFFFAOYSA-N
SMILES: Clc1nnnn1-c2ccccc2
CAS データベース: 14210 · 14210-25-4(CAS DataBase Reference)
EPAの化学物質情報: 1 H-Tetrazole, · 1H-Tetrazole, 5-chloro-1-phenyl- (14210-25-4)

化学的性質

化学的特性light yellow to beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1H-Tetrazole, 5-chloro-1-phenyl-

1H-Tetrazole, 5-chloro-1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.8%)

法規制情報

Regulatory Information · 2 件

Chemical: 1H-Tetrazole, 5-chloro-1-phenyl-

1H-Tetrazole, 5-chloro-1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1325 4.1/PG 2
hs_code: 29339990
risk_code: 11-36/37/38
hazard_code: F,Xi
safety_code: 16-26-36
hazard_class: 4.1
packing_group: III
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1H-Tetrazole, 5-chloro-1-phenyl-: INACTIVE

応用分野

使用5-Chloro-1-phenyl-1H-tetrazole is used as a reactant in the preparation of biaryls via phosphine-catalyzed Suzuki-Miyaura coupling of aryl halides with arylboronic acids.

一般的な説明5-Chloro-1-phenyl-1H-tetrazole reacts with 2-hydroxyacetophenone to yield 1-phenyl-1H-tetrazol-5-oxy linked compound.