3-フルオロ-4-ニトロベンゾニトリル

3-Fluoro-4-nitrobenzonitrile

HCID 2783399

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 218632-01-0
標準SMILES: N#Cc1ccc([N+](=O)[O-])c(F)c1
InChIKey: OZXCOGPRBUSXLE-UHFFFAOYSA-N
分子式: C7H3FN2O2
平均分子量: 166.11 g/mol
単同位体質量: 166.0178555

名称と識別子

優先名称: 3-Fluoro-4-nitrobenzonitrile
IUPAC: 3-fluoro-4-nitrobenzonitrile
現地名: 3-フルオロ-4-ニトロベンゾニトリル
英語名: 3-Fluoro-4-nitrobenzonitrile
分子式: C7H3FN2O2
分子量: 166.11

名称と別名

3-Fluoro-4-nitrobenzonitrile218632-01-0DTXSID20382638RefChem:279449DTXCID00333663691-808-8Benzonitrile, 3-fluoro-4-nitro-3-fluoro-4-nitro-benzonitrile4-Cyano-2-fluoro-1-nitrobenzeneMFCD049734173-Fluoro 4-nitrobenzonitrileAKOS005255213

名称をさらに表示

3-フルオロ-4-ニトロベンゾニトリル3-FLUORO-4-NITROBENZONITRIE4-Cyano-2-fluoronitrobenzene3-Fluoro-4-nitrobenzonitrile 99%

3-fluoro-4-nitrobenzenecarbonitrileFT-0600895L9KY4L6VCESCHEMBL3941723-Fluoro-4-Nitro BenzonitrileSCHEMBL29717198ALBB-0378743-Fluoro-4-nitrobenZonitrile, 95%

データベース識別子

CAS: 218632-01-0
PubChem CID: 2783399
DTXSID: DTXSID20382638
UNII: L9KY4L6VCE
EC Number: 691-808-8

物性

構造計算による物性

XLogP: 1.4
極性表面積: 69.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 72 · 72-73°C
沸点: 316.4 · 316.4±27.0 °C(Predicted)
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
InChI: InChI=1S/C7H3FN2O2/c8-6-3-5(4-9)1-2-7(6)10(11)12/h1-3H
InChIKey: OZXCOGPRBUSXLE-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C([N+]([O-])=O)C(F)=C1
CAS データベース: 218632 · 218632-01-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 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 (25%)；Acute Tox. 4 (25%)；Skin Corr. 1B (50%)；Skin Irrit. 2 (50%)；Eye Dam. 1 (25%)；Eye Irrit. 2 (50%)；Acute Tox. 4 (25%)；STOT SE 3 (50%)