3,4,5-トリメトキシベンゾニトリル

3,4,5-Trimethoxybenzonitrile

HCID 15892CAS 1885-35-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(C#N)cc(OC)c1OC
InChIKey: OSBQUSPVORCDCU-UHFFFAOYSA-N
分子式: C10H11NO3
平均分子量: 193.2 g/mol
単同位体質量: 193.07389321

名称と識別子

優先名称: 3,4,5-Trimethoxybenzonitrile
IUPAC: 3,4,5-trimethoxybenzonitrile
現地名: 3,4,5-トリメトキシベンゾニトリル
英語名: 3,4,5-Trimethoxybenzonitrile
分子式: C10H11NO3
分子量: 193.2

名称と別名

3,4,5-Trimethoxybenzonitrile1885-35-4BENZONITRILE, 3,4,5-TRIMETHOXY-3,4,5-TrimethoxybenzenecarbonitrileEINECS 217-550-4GM6MN5DJ9RNSC 408924BRN 0979686UNII-GM6MN5DJ9RNSC-408924DTXSID701722034-10-00-02024 (Beilstein Handbook Reference)

名称をさらに表示

3,4,5-トリメトキシベンゼンカルボニトリル3,4,5-トリメトキシベンゾニトリル３·４·５トリメトキシベンゾニトリルTIMTEC-BB SBB0075623,4,5-Trimethoxybenz5-TriMethoxybenzonitrile3,4,5-trimethoxy-benzonitril3,4,5-TRIMETHOXYBENZONITRILE 98+%3,4,5-Trimethoxybenzonitrile, 97+%

RefChem:90934DTXCID1094694InChI=1/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3HOSBQUSPVORCDCU-UHFFFAOYSA-NMFCD000018033,4,5-trimethoxy-benzonitrile2,5-TrimethoxybenzonitrileSCHEMBL509507

データベース識別子

CAS: 1885-35-4
PubChem CID: 15892
DTXSID: DTXSID70172203
UNII: GM6MN5DJ9R
EC Number: 217-550-4
Nikkaji: J126.369B

物性

構造計算による物性

XLogP: 1.2
極性表面積: 51.5 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 209

物理化学的性質

融点: 91 · 91-94 °C (lit.)
沸点: 180 · 180-185 °C/10 mmHg (lit.)
比重(密度): 1.2307 · 1.2307 (rough estimate)
屈折率: 1.53 · 1.5300 (estimate)
闪点: 180 · 180-185°C/10mm
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Orange to Green
BRN: 979686 · 979686
InChI: InChI=1S/C10H11NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,1-3H3
InChIKey: OSBQUSPVORCDCU-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(OC)=C(OC)C(OC)=C1
CAS データベース: 1885 · 1885-35-4(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzonitrile, 3,4,5-trimethoxy-(1885-35-4)

化学的性質

化学的特性WHITE TO BEIGE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information3,4,5-Trimethoxybenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
rtecs: DI4965000
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38-21/22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-36/37
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