Trimethyl orthobeznoate (HCID 69720)

名称と識別子

優先名称: Trimethyl orthobeznoate
IUPAC: trimethoxymethylbenzene
現地名: トリメトキシフェニルメタン
英語名: Trimethyl orthobenzoate
分子式: C10H14O3
分子量: 182.22

名称と別名

Trimethyl orthobenzoate707-07-3(Trimethoxymethyl)benzeneBenzene, (trimethoxymethyl)-Trimethyl orthobeznoateMethyl orthobenzoateOrthobenzoic acid, trimethyl estertrimethoxyphenylmethanealpha,alpha,alpha-TrimethoxytolueneEINECS 211-897-5NSC 67391NSC-67391

名称をさらに表示

(トリメトキシメチル)ベンゼンフェニルオルトぎ酸トリメチルトリスメトキシフェニルメタントリメトキシメチルベンゼントリメトキシフェニルメタンオルト安息香酸トリメチルフェニルトリメトキシメタンα,α,α-トリメトキシトルエンオルト安息香酸メチルオルト安息香酸トリメチル, 98%OrthobenzoateSKL283trimethyl benzoateIntedanib Impurity 6TRIMETHYL-O-BENZOATESunitinib Impurity 71

AI3-11562DTXSID5061039.ALPHA.,.ALPHA.,.ALPHA.-TRIMETHOXYTOLUENERefChem:899747DTXCID7046754Orthobenzoic acid, trimethyl ester (8CI)211-897-53755490344

データベース識別子

CAS: 707-07-3
PubChem CID: 69720
DTXSID: DTXSID5061039
UNII: 3755490344
EC Number: 211-897-5
Nikkaji: J32.055B

物性

構造計算による物性

XLogP: 2.3
極性表面積: 27.7 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: 4
重原子数: 13
形式電荷: 0
複雑度: 129

実験および物理化学的性質

LogP2.27

物理化学的性質

沸点: 87 · 87-88 °C/7 mmHg (lit.)
比重(密度): 1.061 g/mL · 1.061 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.489(lit.)
闪点: 180 °F · 180 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: 有機溶剤に可溶。
外見: 液体
色: 無色透明
BRN: 777623 · 777623
安定性: 吸湿性
InChI: 1S/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey: IECKAVQTURBPON-UHFFFAOYSA-N
SMILES: COC(OC)(OC)c1ccccc1
CAS データベース: 707 · 707-07-3(CAS DataBase Reference)
NISTの化学物質情報: Benzene, (trimethoxymethyl)-(707-07-3)
EPAの化学物質情報: Benzene, (trimethoxymethyl)- (707-07-3)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.7% (1 of 58) of reports.

Warning

H315 (96.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 06-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20285

Benzene, (trimethoxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (96.6%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163100
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36/37/39-37/39
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

用途と製造

General Manufacturing InformationBenzene, (trimethoxymethyl)-: ACTIVE

応用分野 · 2 件

使用Trimethyl Orthobenzoate is a reagent used in the synthesis of quinazolines. Also used in the prepaaration of nintedanib (N478290), used in the treatment of idiopathic pulmonary fibrosis. Also inhibits the process blood vessel formation which may be used to assist in cancer therapy.

一般的な説明Trimethyl orthobenzoate reacts with P-dimethylaminophosphonic acid bis(1-methylhydrazide) to yield 1,2,5,6-tetrahydro-1,5-dimethyl-6-(N,N-dimethylamino)-6-phenyl-1,2,4,5,6-tetrazaphosphorine-6-oxide.