3-ブロモ-4-フルオロベンゾニトリル

3-Bromo-4-fluorobenzonitrile

HCID 123579CAS 79630-23-2

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc(F)c(Br)c1
InChIKey: JKCYKISVUIVZCS-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: 3-Bromo-4-fluorobenzonitrile
IUPAC: 3-bromo-4-fluorobenzonitrile
現地名: 3-ブロモ-4-フルオロベンゾニトリル
英語名: 3-Bromo-4-fluorobenzonitrile
分子式: C7H3BrFN
分子量: 200.01

名称と別名

3-Bromo-4-fluorobenzonitrile79630-23-2DTXSID00229815EINECS 279-200-7JKCYKISVUIVZCS-UHFFFAOYSA-RefChem:93158DTXCID50152306279-200-7InChI=1/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3HJKCYKISVUIVZCS-UHFFFAOYSA-NBenzonitrile, 3-bromo-4-fluoro-4-FLUORO-3-BROMOBENZONITRILE

名称をさらに表示

3-ブロモ-4-フルオロベンゾニトリル3ブロモ4フルオロベンゾニトリル3-ブロモ-4-フルオロベンゾニトリル臭化物1-フルオロ-2-ブロモ-4-シアノベンゼンLABOTEST-BB LT011432835-Cyano-2-fluorobromobenzene3-Bromo-4-fluorobenzonitrile>Benzonitrile, 3-bromo-4-fluoro-3-Bromo-4-fluorobenzonitrile98%3-Bromo-4-fluorobenzonitrile 98%3-Bromo-4-fluorobenzonitrile ,99%3-BroMo-4-fluorobenzonitrile, 97+%

MFCD000554323-bromo-4-fluoro-benzonitrile3-bromo-4-fluorobenzenecarbonitrile3-Bromo-4-flurobenzonitrile4-Cyano-1-fluoro-2-bromobenzeneAKOS005255011AC-2775CS-0007567

データベース識別子

CAS: 79630-23-2
PubChem CID: 123579
DTXSID: DTXSID00229815
EC Number: 279-200-7
Nikkaji: J320.123F

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: 54 · 54-58 °F(lit.)
沸点: 134 · 134-136°C 33mm
比重(密度): 1.7286 · 1.7286 (rough estimate)
屈折率: 1.532 · 1.5320 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Light yellow
水溶解度: 不溶性
BRN: 8198509 · 8198509
InChI: InChI=1S/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKey: JKCYKISVUIVZCS-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(Br)=C1
CAS データベース: 79630 · 79630-23-2(CAS DataBase Reference)

化学的性質

化学的特性WHITE CRYSTALLINE LOW MELTING SOLID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (96%): 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 50 reports by companies from 10 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 (96%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36-36/37/39-22
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: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3-Bromo-4-fluorobenzonitrile is mainly used as an intermediate in the synthesis of pesticides, medicines, and dyes in organic synthesis. It is obtained by adding cuprous bromide (CuBr) to 4-fluorobenzonitrile. In industrial applications, halogens can be introduced through specific chemical reactions to synthesize more complex organic compounds.