3,4-Dimethoxybenzeneacetonitrile (HCID 66727)

概要

structure

名称と識別子

優先名称: 3,4-Dimethoxybenzeneacetonitrile
IUPAC: 2-(3,4-dimethoxyphenyl)acetonitrile
現地名: 3,4-ジメトキシベンジルシアニド
英語名: (3,4-Dimethoxyphenyl)acetonitrile
分子式: C10H11NO2
分子量: 177.2

名称と別名

93-17-43,4-DimethoxyphenylacetonitrileHomoveratronitrileVeratryl cyanide3,4-Dimethoxybenzyl cyanide3,4-DimethoxybenzeneacetonitrileBenzeneacetonitrile, 3,4-dimethoxy-62C8S706SPNSC-6324RefChem:486313202-225-13,4-Dimethylbenzyl cyanide

名称をさらに表示

3,4-ジメトキシベンジルシアニド3,4-ジメトキシフェニルアセトニトリル1-シアノメチル-3,4-ジメトキシベンゼンベラトリルシアニド2-(3,4-ジメトキシフェニル)アセトニトリルホモベラトロニトリル3,4-ジメトキシベンジルシアニド(3,4-ジメトキシフェニル)アセトニトリル3,4-ジメトキシベンゼンアセトニトリル１シアノメチル３，４ジメトキシベンゼン(3,4‐ジメトキシフェニル)アセトニトリル3,5-ジメトキシベンゼンアセトニトリル2-(3,5-ジメトキシフェニル)アセトニトリルm,p-ジメトキシフェニルアセトニトリル3,4-dimethoxybenzylDobutamine 13HOMOVERATONITRILEWLN: NC1R CO1 DO1HomoveratronitriteTIMTEC-BB SBB005899

(3,4-Dimethoxyphenyl)acetonitrile2-(3,4-dimethoxyphenyl)acetonitrileMFCD00001911NSC 6324UNII-62C8S706SP3,4-DIMETHOXYPHENYL ACETONITRILEAcetonitrile, (3,4-dimethoxyphenyl)-(3,4-Dimethoxyphenyl)acetonirile

データベース識別子

CAS: 93-17-4
PubChem CID: 66727
DTXSID: DTXSID30239220
UNII: 62C8S706SP
EC Number: 202-225-1
Nikkaji: J31.172C

物性

構造計算による物性

XLogP: 1.2
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: 3
重原子数: 13
形式電荷: 0
複雑度: 196

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles

LogP1.15

Physical DescriptionLight yellow crystalline solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 54 · 54-57 °C(lit.)
沸点: 171 · 171-178 °C10 mm Hg(lit.)
比重(密度): 1.1607 · 1.1607 (rough estimate)
屈折率: 1.5168 · 1.5168 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.1 g/mL、透明 · メタノール: 0.1 g/mL、透明
外見: 結晶または結晶針
色: 黄色
水溶解度: 不溶性
BRN: 1956100 · 1956100
InChI: 1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3
InChIKey: ASLSUMISAQDOOB-UHFFFAOYSA-N
SMILES: COc1ccc(CC#N)cc1OC
LogP: 0.915 · 0.915
CAS データベース: 93 · 93-17-4(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzeneacetonitrile, 3,4-dimethoxy-(93-17-4)

化学的性質

化学的特性white to almost white crystals or cryst. needles

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (60%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 245 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 05-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21304

Hazards SummaryCauses somnolence and analgesia in oral lethal-dose studies of mice; [RTECS] May cause irritation and cyanosis; Harmful by ingestion and skin absorption; [Sigma-Aldrich MSDS] See m-Phthalodinitrile and Benzonitrile.

Hazard Classes and CategoriesAcute Tox. 3 (60%)

安全データ

wgk: 3
rtecs: AL9325000
ridadr: 3276
hs_code: 29269090
risk_code: 22-23/24/25-36/37/38-20/21/22
化審法: (3)-1795
hazard_code: Xn,T
safety_code: 36/37-45-22-36-26
hazard_class: IRRITANT
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesUsed to make fine chemicals; [ExPub: ECHA REACH Registrations]

応用分野 · 2 件

用途新機能性材料(非線形有機光学材料など)の合成原料

使用(3,4-Dimethoxyphenyl)acetonitrile has been used in the synthesis of (Z)-3-(benzo[b]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile. It has also been used in the preparation of modified diterpene (±) nimbidiol which relies on a sulfenium ion promoted polyene cyclization.

調製方法 · 1 件

純化方法Its solubility is 10% in MeOH, and it has been recrystallised from EtOH or MeOH. Purify it also by distillation followed by recrystallisation. [Price & Rogers Org Synth Coll Vol III 174 1955, Niederl & Ziering J Am Chem Soc 64 885 1952, Julian & Sturgis J Am Chem Soc 57 1126 1935, Beilstein 10 I 198.]