2-メトキシベンゾニトリル

2-Methoxybenzonitrile

HCID 81086CAS 6609-56-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccccc1C#N
InChIKey: FSTPMFASNVISBU-UHFFFAOYSA-N
分子式: C8H7NO
平均分子量: 133.15 g/mol
単同位体質量: 133.05276384

名称と識別子

優先名称: 2-Methoxybenzonitrile
IUPAC: 2-methoxybenzonitrile
現地名: 2-メトキシベンゾニトリル
英語名: 2-Methoxybenzonitrile
分子式: C8H7NO
分子量: 133.15

名称と別名

2-Methoxybenzonitrile6609-56-9o-MethoxybenzonitrileDTXSID10216291Ortho-methoxybenzonitrileRefChem:474563DTXCID10138782229-559-02-Cyanoanisole2-methoxy-benzonitrileBenzonitrile, 2-methoxy-MFCD00001783

名称をさらに表示

2-メトキシベンゾニトリル2-シアノアニソールメチル2-シアノフェニルエーテル２メトキシベンゾニトリルo-メトキシベンゾニトリルAKOS 91422AKOS B005792O-CYANOANISOLEo-Anisonitrile2-Methxybenzonitrile2-Methoxybenzonitril2-methoxybnezonitrile

EINECS 229-559-02-(methyloxy)benzonitrileSTR04854CS-W007580AB00156M1280EN300-16147F0001-1762

データベース識別子

CAS: 6609-56-9
PubChem CID: 81086
DTXSID: DTXSID10216291
EC Number: 229-559-0
Nikkaji: J150.105D

物性

構造計算による物性

XLogP: 1.5
極性表面積: 33 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: 1
重原子数: 10
形式電荷: 0
複雑度: 147

実験および物理化学的性質

SpringerMaterials PropertiesDensity

物理化学的性質

融点: 24.5 °C · 24.5°C
沸点: 135 °C12 · 135 °C12 mm Hg(lit.)
比重(密度): 1.093 g/mL · 1.093 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.5465(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
水溶解度: Slightly soluble in water
外見: 液体
色: 無色透明～淡黄色
BRN: 2207134 · 2207134
InChI: InChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3
InChIKey: FSTPMFASNVISBU-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC=C1OC
CAS データベース: 6609 · 6609-56-9(CAS DataBase Reference)
NISTの化学物質情報: o-Methoxybenzonitrile(6609-56-9)

化学的性質

化学的特性Colorless liquid

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: 29269090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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: 10 - Combustible liquids

化学と産業

応用分野

使用2-Methoxybenzonitrile was used in the synthesis of 5-(4′-methyl [1,1′-biphenyl]-2-yl)-1H-tetrazole.

一般的な説明Surface-enhanced Raman spectra study of 2-methoxybenzonitrile has been reported.

調製方法 · 1 件

製造方法o-Anisidine with sodium nitrite to make a diazonium salt solution, add it to the lead cyanide solution, and then add benzene. Put the mixture for 10-15h and carry out steam distillation, separate the benzene layer from the distillate, dry it with calcium chloride, evaporate the benzene, and distill the residue under reduced pressure, collect 120-122.5°C (1.2kPa fraction) to get 2-Methoxybenzonitrile, yield 64.5-67.3%.