CAS 179898-34-1 3-Bromo-5-fluorobenzonitrile (HCID 2783330)

基本情報

CAS: 179898-34-1
標準SMILES: N#Cc1cc(F)cc(Br)c1
InChIKey: IADLVSLZPQYXIF-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-5-fluorobenzonitrile
IUPAC: 3-bromo-5-fluorobenzonitrile
現地名: 3-ブロモ-5-フルオロベンゾニトリル
英語名: 3-Bromo-5-fluorobenzonitrile
分子式: C7H3BrFN
分子量: 200.01

名称と別名

3-bromo-5-fluorobenzonitrile179898-34-1DTXSID50382585RefChem:93204DTXCID70333610605-876-3Benzonitrile, 3-bromo-5-fluoro-3-Bromo-5-fluorobenzonitroleMFCD040382273-bromo-5-fluoro-benzonitrile3-bromo-5-fluorobenzenecarbonitrile3-fluoro-5-bromobenzonitrile

名称をさらに表示

3-ブロモ-5-フルオロベンゾニトリルCAS:179898-34-13-Cyano-5-fluorobromobenzene3-BroMo-5-fluoronitrobenzene3-Bromo-5-fluorobenzonitrile98%3-Bromo-5-fluorobenzonitrile 98%-Bromo-5-fluorobenzonitrile 98%

5-bromo-3-fluorobenzenecarbonitrile3-fluoro-5-bromobenzonitileSCHEMBL4192883-cyano-5-fluoro-bromobenzene3-fluoro-5-cyano-bromobenzeneIADLVSLZPQYXIF-UHFFFAOYSA-NCS-D1719CL9095

データベース識別子

CAS: 179898-34-1
PubChem CID: 2783330
DTXSID: DTXSID50382585
EC Number: 605-876-3
Nikkaji: J2.417.707F

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: 43 °C · 43 °C
沸点: 218.7 · 218.7±20.0 °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 lump
色: White to Almost white
InChI: InChI=1S/C7H3BrFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey: IADLVSLZPQYXIF-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(F)=CC(Br)=C1
CAS データベース: 179898 · 179898-34-1(CAS DataBase Reference)

化学的性質

化学的特性off-white crystalline

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301+H311+H331 (10%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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

Aggregated GHS information provided per 10 reports by companies from 6 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 (40%)

安全データ

wgk: WGK 3
ridadr: 3439
hs_code: 2926907090
risk_code: 20/21/22-36/37/38-36-22
hazard_code: T,Xi,Xn
hazard_note: Toxic
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3-Bromo-5-fluorobenzonitrile is a compound of benzonitrile containing bromine and fluorine atoms, which is mainly used as an intermediate component in organic synthesis.