2-Bromo-3-fluorobenzonitrile

HCID 2783393

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 425379-16-4
標準SMILES: N#Cc1cccc(F)c1Br
InChIKey: DBECKESJFGWYFN-UHFFFAOYSA-N
分子式: C7H3BrFN
平均分子量: 200.01 g/mol
単同位体質量: 198.94329

名称と識別子

優先名称: 2-Bromo-3-fluorobenzonitrile
IUPAC: 2-bromo-3-fluorobenzonitrile
英語名: 2-Bromo-3-fluorobenzonitrile
分子式: C7H3BrFN
分子量: 200.01

名称と別名

2-bromo-3-fluorobenzonitrile425379-16-4DTXSID60382632RefChem:257062DTXCID90333657696-566-72-Bromo-3-fluoro-benzonitrileMFCD07368773Benzonitrile, 2-bromo-3-fluoro-Benzonitrile,2-bromo-3-fluoro-2-bromo-3-fluorobenzenecarbonitrileSCHEMBL185325

名称をさらに表示

2-BROMO-3-FLUOROBENZONITRIL2-Bromo-3-fluorobenzonitrile99%

SCHEMBL30151887DBECKESJFGWYFN-UHFFFAOYSA-NSBB064429TD1102AKOS015834903AB32074AC-4027CS-W003386

データベース識別子

CAS: 425379-16-4
PubChem CID: 2783393
DTXSID: DTXSID60382632
EC Number: 696-566-7
Nikkaji: J2.004.860C

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: 60.2 · 60.2-61.3°C
沸点: 252.8 · 252.8±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
外見: solid
色: Cream
InChI: InChI=1S/C7H3BrFN/c8-7-5(4-10)2-1-3-6(7)9/h1-3H
InChIKey: DBECKESJFGWYFN-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(F)=C1Br

化学的性質

化学的特性off-white crystalline

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；Acute Tox. 4 (66.7%)；STOT SE 3 (66.7%)