2-ブロモ-4-フルオロベンゾニトリル

2-Bromo-4-fluorobenzonitrile

HCID 118939CAS 36282-26-5

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc(F)cc1Br
InChIKey: MNNDREXLRLDWEY-UHFFFAOYSA-N
分子式: C7H3BrFN
平均分子量: 200.01 g/mol
単同位体質量: 198.94328942

名称と識別子

優先名称: 2-Bromo-4-fluorobenzonitrile
IUPAC: 2-bromo-4-fluorobenzonitrile
現地名: 2-ブロモ-4-フルオロベンゾニトリル
英語名: 2-Bromo-4-fluorobenzonitrile
分子式: C7H3BrFN
分子量: 200.01

名称と別名

2-Bromo-4-fluorobenzonitrile36282-26-5EINECS 252-949-7DTXSID40189823RefChem:85727DTXCID00112314252-949-74-fluoro-2-bromobenzonitrile2-bromo-4-fluoro-benzonitrileBenzonitrile, 2-bromo-4-fluoro-MFCD006729242-bromo-4-fluorobenzenecarbonitrile

名称をさらに表示

2-ブロモ-4-フルオロベンゾニトリル2-ブロモ-4-フルオロベンゾニトリル, 98%Bromo-4-fluorobenzonitrile2-Bromo-4-fluorobenzonitrile98%2-Bromo-4-fluorobenzonitrile >2-Bromo-4-fluorobenzonitrile 98%

SCHEMBL522042-bromo-4-fluoro benzonitrile2-Bromo-4-fluorobenzonitrile, 97%SBB063649AKOS005255012AB06855AC-4028CS-W010496

データベース識別子

CAS: 36282-26-5
PubChem CID: 118939
DTXSID: DTXSID40189823
EC Number: 252-949-7
Nikkaji: J319.622D

物性

構造計算による物性

XLogP: 2.4
極性表面積: 23.8 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: 0
重原子数: 10
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 77 · 77-78°C
沸点: 262.4 · 262.4±25.0 °C(Predicted)
比重(密度): 1.69 · 1.69±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Gray to Brown
BRN: 1940597 · 1940597
InChI: InChI=1S/C7H3BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey: MNNDREXLRLDWEY-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1Br
CAS データベース: 36282 · 36282-26-5(CAS DataBase Reference)

化学的性質

化学的特性Off-white to light yellow powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 47 reports by companies from 7 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 (95.7%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: T,Xi,Xn
hazard_note: Toxic
safety_code: 22-36/37/39-36/37-26-9
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 1 件

使用2-Bromo-4-fluorobenzonitrile is used as a starting material to prepare 3-benzoyl-4-bromo-2-fluorobenzonitrile via metalation with tmpZnCl·LiCl and subsequent benzoylation[3]. 2-Bromo-4-fluorobenzonitrile serves as a model substrate for photodriven dehalogenation and undergoes light-activated reductive dehalogenation with anion radical materials such as DPBT−• and reduced MOF structures[4].