6-Methoxy-2-naphthaldehyde (HCID 76991)

概要

used for fluorometric assays for isozymes of human alcohol dehydrogenase; structure given in first source

名称と識別子

優先名称: 6-Methoxy-2-naphthaldehyde
IUPAC: 6-methoxynaphthalene-2-carbaldehyde
現地名: 6-メトキシ-2-ナフトアルデヒド
英語名: 6-Methoxy-2-naphthaldehyde
分子式: C12H10O2
分子量: 186.21

名称と別名

6-Methoxy-2-naphthaldehyde3453-33-66-Methoxy-2-naphthalaldehyde6-methoxy-2-naphthalenecarboxaldehydeDTXSID3057721MONAL-629244L5L5ZYDTXCID40315106m-2n-aldehydeRefChem:543621222-377-26-Methoxynaphthalene-2-carbaldehyde

名称をさらに表示

6-メトキシ-2-ナフトアルデヒド6-メトキシナフタレン-2-カルボアルデヒド6-メトキシ-2-ナフタレンカルボアルデヒド6－メトキシ－2－ナフタルデヒド6メトキシ2ナフタルデヒド6-メトキシ-2-ナフタレンカルボキシアルデヒド6-メトキシナフタレン-2-カルバルデヒドTIMTEC-BB SBB010060Mitotane Impurity 17LABOTEST-BB LT01147524ASINEX-REAG BAS 076630256-Methoxy-2-Naphtaldehyde6-Methoxy-2-Naphthaidehyde

6-methoxy-naphthalene-2-carbaldehydeMFCD00081152UNII-9244L5L5ZY2-Naphthalenecarboxaldehyde, 6-methoxy-6-methoxy-2-napthaldehyde2-formyl-6-methoxynaphthalene6-Methoxy-2-naphthaldehyde, 98%CS-W016900

データベース識別子

CAS: 3453-33-6
PubChem CID: 76991
DTXSID: DTXSID3057721
ChEMBL: CHEMBL3561749
UNII: 9244L5L5ZY
EC Number: 222-377-2
Nikkaji: J216.127C

物性

構造計算による物性

XLogP: 2.9
極性表面積: 26.3 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: 2
重原子数: 14
形式電荷: 0
複雑度: 202

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

融点: 81 · 81-84 °C(lit.)
沸点: 196 °C · 196 °C / 10mmHg
比重(密度): 1.169 · 1.169±0.06 g/cm3(Predicted)
蒸気圧: 0.022 Pa · 0.022Pa at 25℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly, Sonicated)
外見: powder to crystal
色: White to Light yellow to Light orange
水溶解度: 150.1 mg/L · 150.1mg/L at 25℃
BRN: 1945989 · 1945989
InChI: InChI=1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
InChIKey: VZBLASFLFFMMCM-UHFFFAOYSA-N
SMILES: C1=C2C(C=C(OC)C=C2)=CC=C1C=O
LogP: 2.97 at · 2.97 at 25℃
CAS データベース: 3453 · 3453-33-6(CAS DataBase Reference)

化学的性質

化学的特性yellow to beige-yellow crystals or crystalline

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 6.7% (3 of 45) of reports.

Warning

H315 (93.3%): 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 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 InformationStatus: Active Update: 05-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20360

Hazard Classes and CategoriesSkin Irrit. 2 (93.3%)

安全データ

wgk: 3
hs_code: 29124990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye 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 · 2 件

用途有機合成原料。

一般的な説明6-Methoxy-2-naphthaldehyde can be prepared by reacting 2-bromo 6-methoxy naphthalene with triethylorthoformate via Grignard reaction. Its crystals belong to the orthorhombic space group, P212121 and shows excellent NLO (non-linear optical) property.