2-フルオロ-6-メトキシベンゾニトリル

2-Fluoro-6-methoxybenzonitrile

HCID 523101

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部分構造検索類似構造を探す

基本情報

CAS: 94088-46-7
標準SMILES: COc1cccc(F)c1C#N
InChIKey: YPMSIWYNTPSPMV-UHFFFAOYSA-N
分子式: C8H6FNO
平均分子量: 151.14 g/mol
単同位体質量: 151.04334203

名称と識別子

優先名称: 2-Fluoro-6-methoxybenzonitrile
IUPAC: 2-fluoro-6-methoxybenzonitrile
現地名: 2-フルオロ-6-メトキシベンゾニトリル
英語名: 2-Fluoro-6-methoxybenzonitrile
分子式: C8H6FNO
分子量: 151.14

名称と別名

2-Fluoro-6-methoxybenzonitrile94088-46-7EINECS 302-047-5DTXSID70240471RefChem:472550DTXCID70162962302-047-5Benzonitrile, 2-fluoro-6-methoxy-MFCD00042291SCHEMBL186252-Fluoro-6-methoxybenzonitrile #BBL027982

名称をさらに表示

2-フルオロ-6-メトキシベンゾニトリル２フルオロ６メトキシベンゾニトリルBUTTPARK 45\03-646-FLUORO-O-ANISONITRILE2-CYANO-3-FLUOROANISOLEuoro-6-methoxybenzonitriL2-Fluoro-6-Methoxycyanobenzene2-methoxy-6-fluorobenzonitrile2-FLUORO-6-DIMETHOXYBENZONITRILE2-Fluoro-6-methoxybenzonitrile98%

STK9177782-Fluoro-6-methoxybenzonitrile, 98%AKOS005254632F0969EN300-85728F0001-22612-fluoro-6-methoxybenzenecarbonitrileAM61693

データベース識別子

CAS: 94088-46-7
PubChem CID: 523101
DTXSID: DTXSID70240471
EC Number: 302-047-5
Nikkaji: J267.480G

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: 103 · 103-105 °C(lit.)
沸点: 232.1 · 232.1±20.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Almost white
BRN: 4179192 · 4179192
InChI: InChI=1S/C8H6FNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
InChIKey: YPMSIWYNTPSPMV-UHFFFAOYSA-N
SMILES: C(#N)C1=C(OC)C=CC=C1F
CAS データベース: 94088 · 94088-46-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzonitrile, 2-fluoro-6-methoxy-(94088-46-7)

化学的性質

化学的特性White crystals

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (14.6%): 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 48 reports by companies from 8 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 (14.6%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 2926907090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,T,Xn
hazard_note: Toxic
safety_code: 26-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Eye 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

一般的な説明2-Fluoro-6-methoxybenzonitrile (FMBN) is a fluorinated organic building block used in organic synthesis. Molecular structure and vibrational spectra of FMBN have been investigated.