CAS 179897-89-3 5-Bromo-2-fluorobenzonitrile (HCID 2724900)

基本情報

CAS: 179897-89-3
標準SMILES: N#Cc1cc(Br)ccc1F
InChIKey: GYCNHFWRPJXTSB-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: 5-Bromo-2-fluorobenzonitrile
IUPAC: 5-bromo-2-fluorobenzonitrile
現地名: 5-ブロモ-2-フルオロベンゾニトリル
英語名: 5-Bromo-2-fluorobenzonitrile
分子式: C7H3BrFN
分子量: 200.01

名称と別名

5-Bromo-2-fluorobenzonitrile179897-89-3DTXSID10369276RefChem:533218DTXCID60320312605-873-7Benzonitrile, 5-bromo-2-fluoro-2-FLUORO-5-BROMOBENZONITRILEMFCD001434243-CYANO-4-FLUOROBROMOBENZENE5-bromo-2-fluorobenzenecarbonitrile3-cyano-4-flurobromobenzene

名称をさらに表示

5-ブロモ-2-フルオロベンゾニトリル5ブロモ2フルオロベンゾニトリル5-ブロモ-2-フルオロベンゾニトリル臭化物5‐ブロモ‐2‐フルオロベンゾニトリルCAS:179897-89-3Olapali impurity 6Olapali impurity 172- fluorine-5-broMoxynil2-Flouro-5-bromobenzonitrile2-Fliuoro-5-broMo Benzonitrile5-Bromo-2-fluorobenzonitrile98%

3-bromo-6-fluorobenzonitrileCS-D0996PS-8214Z579003553-cyano-4-fluoro-bromobenzene5-bromo-2-fluoro-benzonitrileAM613645-bromanyl-2-fluoranyl-benzenecarbonitrile

データベース識別子

CAS: 179897-89-3
PubChem CID: 2724900
DTXSID: DTXSID10369276
UNII: GHT9224HTH
EC Number: 605-873-7
Nikkaji: J835.876A

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: 76 · 76-81 °C
沸点: 220.4 · 220.4±20.0 °C(Predicted)
比重(密度): 1.7286 · 1.7286 (rough estimate)
屈折率: 1.532 · 1.5320 (estimate)
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 to Light orange
BRN: 7701063 · 7701063
InChI: InChI=1S/C7H3BrFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
InChIKey: GYCNHFWRPJXTSB-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(Br)=CC=C1F
CAS データベース: 179897 · 179897-89-3(CAS DataBase Reference)

化学的性質

化学的特性white to off-white powder or crystals

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (92%): 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 9 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 (92%)

安全データ

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

用途有機合成原料。

使用5-Bromo-2-fluorobenzonitrile may be used for the preparation of the following compounds:(E)-5-(2-cyclopropylvinyl)-2-fluorobenzonitrile and methyl-3-amino-5-bromobenzo[b]thiophene-2-carboxylate(S)-[2-[5-(3-cyano-4-fluoro-phenyl)-pyridin-3-yloxy]-1-(1H-indol-3-ylmethyl)-ethyl]-carbamic acid tert-butyl ester4-fluoro-3-cyano-3′-tributyltinbenzhydrol4-fluoro-3-cyano-3′-iodobenzhydrol