3-フルオロ-4-メトキシベンゾニトリル

3-Fluoro-4-methoxybenzonitrile

HCID 2774548

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 331-62-4
標準SMILES: COc1ccc(C#N)cc1F
InChIKey: FEEOVAOEPGQDTJ-UHFFFAOYSA-N
分子式: C8H6FNO
平均分子量: 151.14 g/mol
単同位体質量: 151.04334198

名称と識別子

優先名称: 3-Fluoro-4-methoxybenzonitrile
IUPAC: 3-fluoro-4-methoxybenzonitrile
現地名: 3-フルオロ-4-メトキシベンゾニトリル
英語名: 3-Fluoro-4-methoxybenzonitrile
分子式: C8H6FNO
分子量: 151.14

名称と別名

3-Fluoro-4-methoxybenzonitrile331-62-4DTXSID90379095RefChem:93911DTXCID90330121608-835-84-Cyano-2-fluoroanisoleMFCD002158353-Fluoro-4-methoxybenzonitileSCHEMBL3130993-fluoro-4-methoxy benzonitrile3-Fluoro-4-methoxybenzonitrile, 97%

名称をさらに表示

3-フルオロ-4-メトキシベンゾニトリル4-シアノ-2-フルオロアニソールPhenyl Acetate Impurity 22Fluoromethoxybenzonitrile53-fluoro-4-methoxy-carbonitrile3-Fluoro-4-methoxybenzonitrile>3-Fluoro-4-methoxybenzonitrile98%3-Fluoro-4-methoxybenzonitrile 98%4-FLUORO-3-METHOXYBENZONITRILE, 98+%

CS-W002524PS-6574SY0164602-fluoro-4-cyanoanisole3-fluoro-4-methoxy-benzonitrileBenzonitrile, 3-fluoro-4-methoxy-3-fluoranyl-4-me3-fluoro-4-methoxybenzenecarbonitrile

データベース識別子

CAS: 331-62-4
PubChem CID: 2774548
DTXSID: DTXSID90379095
EC Number: 608-835-8
Nikkaji: J1.298.330A

物性

構造計算による物性

XLogP: 1.7
極性表面積: 33 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 97 · 97-101 °C
沸点: 96 · 96-98°C/1mm
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
闪点: 96 · 96-98°C/1mm
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Almost white
InChI: 1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKey: FEEOVAOEPGQDTJ-UHFFFAOYSA-N
SMILES: COc1ccc(cc1F)C#N
CAS データベース: 331 · 331-62-4(CAS DataBase Reference)

化学的性質

化学的特性Colorless solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (16.7%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (16.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 6 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. 3 (33.3%)；Acute Tox. 3 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 3 (16.7%)；STOT SE 3 (16.7%)