CAS 2024-83-1 3,4-Dimethoxybenzonitrile (HCID 74842)

名称と識別子

優先名称: 3,4-Dimethoxybenzonitrile
IUPAC: 3,4-dimethoxybenzonitrile
現地名: 3,4-ジメトキシベンゾニトリル
英語名: 2,3-Dimethoxybenzonitrile
分子式: C9H9NO2
分子量: 163.17

名称と別名

3,4-Dimethoxybenzonitrile2024-83-1VeratronitrileDTXSID40942354RefChem:901793DTXCID501326654217-969-24-CyanoveratroleBENZONITRILE, 3,4-DIMETHOXY-MFCD000018023,4-Dimethoxybenzoic acid nitrile3.4-Dimethoxybenzonitrile

名称をさらに表示

3,4-ジメトキシベンゾニトリルベラトロニトリル３，４ジメトキシベンゾニトリル4-シアノ-1,2-ジメトキシベンゼン4-シアノベラトロールm,p-ジメトキシベンゾニトリルAKOS B004317O-VERATRONITRILE2-VERATRONITRILE3-CYANOVERATROLEAKOS BBS-00004470LABOTEST-BB LT00159775Vilanterol Impurity 71

3,4-dimethoxy-benzonitrile23024-83-13,4-dimethoxybenzenecarbonitrileNSC27016EINECS 217-969-23,4-dimethyoxybenzonitrile3.4-Dimethoxy-benzonitrileSCHEMBL509522

データベース識別子

CAS: 2024-83-1、23024-83-1
PubChem CID: 74842
DTXSID: DTXSID40942354
EC Number: 217-969-2
Nikkaji: J126.365J

物性

構造計算による物性

XLogP: 1.8
極性表面積: 42.3 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: 2
重原子数: 12
形式電荷: 0
複雑度: 184

物理化学的性質

融点: 68 · 68-70 °C(lit.)
沸点: 290.25 °C · 290.25°C (rough estimate)
比重(密度): 1.2021 · 1.2021 (rough estimate)
屈折率: 1.53 · 1.5300 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: メタノールに可溶。
外見: powder to crystal
色: White to Light yellow
BRN: 1451651 · 1451651
InChI: 1S/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3
InChIKey: OSEQIDSFSBWXRE-UHFFFAOYSA-N
SMILES: COc1ccc(cc1OC)C#N
CAS データベース: 2024 · 2024-83-1(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.8%): 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]；H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): 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 45 reports by companies from 5 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 (97.8%)；Acute Tox. 4 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.8%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
rtecs: DI4355000
ridadr: 3276
hs_code: 2926907090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye 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

用途有機合成原料。

使用3,4-Dimethoxybenzonitrile is used as an organic chemical synthesis intermediate.

調製方法 · 1 件

製造方法Veratraldoxime(88–89 g, 0.45 mol) was combined with acetic anhydride (100 g) in a 300-mL round-bottomed flask equipped with a ground-glass air condenser, and the mixture was cautiously heated. A vigorous reaction took place, at which point the flame (heating by oil bath; the author) was removed. After the reaction had subsided, the solution was gently refluxed for 2 h and then carefully poured, with stirring, into cold water (300 mL). Stirring was continued, and on cooling the nitrile separated as small, almost colorless crystals; these were collected by filtration and dried in air. The veratronitrile thus obtained was quite pure; yield 57–62 g (72–76%); mp 66–67 C°. 1-Cyanoacenaphthene 1403 can be synthesized from its carbaldoxime by dehydration with acetic anhydride in 87% yield. Whereas acetic anhydride usually serves as the solvent as well as the reactant, this procedure is performed in n-octane.