4-ブロモベンゾニトリル

Benzonitrile, 4-bromo-

HCID 12162CAS 623-00-7

基本情報

標準SMILES
N#Cc1ccc(Br)cc1
InChIKey
HQSCPPCMBMFJJN-UHFFFAOYSA-N
分子式
C7H4BrN
平均分子量
182.02 g/mol
単同位体質量
180.95271123

名称と識別子

優先名称
Benzonitrile, 4-bromo-
IUPAC
4-bromobenzonitrile
現地名
4-ブロモベンゾニトリル
英語名
4-Bromobenzonitrile
分子式
C7H4BrN
分子量
182.02

名称と別名

4-BROMOBENZONITRILE623-00-7Benzonitrile, 4-bromo-p-BromobenzonitrileBenzonitrile, p-bromo-1-Bromo-4-cyanobenzeneAI3-00488NSC 3978EINECS 210-764-9DTXSID60211352RefChem:566238Benzonitrile, p-bromo-(8CI)
名称をさらに表示
4-ブロモベンゾニトリル4-シアノ-1-ブロモベンゼン1-シアノ-4-ブロモベンゼン4-シアノフェニルブロミドp-ブロモベンゾニトリル1-ブロモ-4-シアノベンゼン4ブロモベンゾニトリル4-ブロモベンゾニトリル 臭化物4-ブロモシアノベンゼン4‐ブロモベンゾニトリル4-bromobenzoic acid nitrilePBBNOf broMoxynil4-Brombenzonitril4-bromo-benzonitrilp-CyanobromobenzeneBROMOBENZONITRILE-4
DTXCID60133843210-764-9InChI=1/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-44-BromocyanobenzeneMFCD000018114-CYANOBROMOBENZENE4-bromo-benzonitrile4-cyano-bromobenzene

データベース識別子

CAS
623-00-7
PubChem CID
12162
DTXSID
DTXSID60211352
ChEMBL
CHEMBL3248210
UNII
32L8XG37J4
EC Number
210-764-9
Nikkaji
J42.017D

物性

構造計算による物性

XLogP
2.6
極性表面積
23.8 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
0
重原子数
9

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.42

物理化学的性質

融点
110 · 110-115 °C(lit.)
沸点
235 · 235-237 °C(lit.)
比重(密度)
1 · 1,562 g/cm3
屈折率
1.5999 · 1.5999 (estimate)
闪点
130 °C · 130°C
貯蔵温度
Sealed in dry,Room Temperature

化学的性質

化学的特性4-Bromobenzonitrile is white to light yellow powder or flakes

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (91.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 57 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25590

4-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (91.2%)

安全データ

wgk
2
rtecs
DI2460000
ridadr
UN 3439 6.1/PG 3
hs_code
29269095
risk_code
22-36/37/38-20/21/22
hazard_code
Xn,T,Xi

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用4-Bromobenzonitrile is used as reagents and solvents. Reaction of 2-propanol, 4-bromobenzonitrile, and NaH in the presence of 1.5 mol % Pd2(dba)3 and 3 mol % (S)-(-)2,2-bis(di-p-tolylphosphino)- 1,1-binaphthyl at 50°C afforded 4-isopropoxy- benzonitrile in 80% isolated yield. The synthesis of 4-cyanobiphenyl at room temperature in a flow injection microreactor, using a supported catalyst, without the addition of a base gave a product yield of 67±7% (n=6). This was achieved by injecting 4-bromobenzonitrile. The 3-arylation of 2,5-dimethylthiophene with 4-bromopropiophenone, 4-trifluoromethylbromobenzene or 4-bromobenzonitrile gave 3-5 in only 38-50% yields in Palladium-catalysed direct 3-or 4-arylation of thiophene derivatives using aryl bromides.

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関連反応

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