3-クロロ-p-アニスアルデヒド

3-Chloro-4-methoxybenzaldehyde

HCID 78619CAS 4903-09-7

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(C=O)cc1Cl
InChIKey: WYVGYYIZXPXHAZ-UHFFFAOYSA-N
分子式: C8H7ClO2
平均分子量: 170.59 g/mol
単同位体質量: 170.0134572

名称と識別子

優先名称: 3-Chloro-4-methoxybenzaldehyde
IUPAC: 3-chloro-4-methoxybenzaldehyde
現地名: 3-クロロ-p-アニスアルデヒド
英語名: 3-Chloro-4-methoxybenzaldehyde
分子式: C8H7ClO2
分子量: 170.59

名称と別名

3-Chloro-4-methoxybenzaldehyde4903-09-73-ChloroanisaldehydeDTXSID50197671RefChem:911242DTXCID10120162225-532-23-Chloro-p-anisaldehydeBenzaldehyde, 3-chloro-4-methoxy-3-Chloro-anisaldehydeMFCD000166013-Chloro-4-methoxy-benzaldehyde

名称をさらに表示

3-クロロ-p-アニスアルデヒド3-クロロ-4-メトキシベンズアルデヒド40903-09-7AKOS B029259TIMTEC-BB SBB003854CHEMBRDG-BB 69458164-Methoxy-3-chlorobenzaldehyde3-CHLORO-P-ANISALDEHYDE, 98+% GC

SCHEMBL335717SCHEMBL5541711SCHEMBL29952908CHEBI:200810EINECS 225-532-2CL8902SBB003854STK198720

データベース識別子

CAS: 4903-09-7
PubChem CID: 78619
DTXSID: DTXSID50197671
ChEBI: CHEBI:200810
EC Number: 225-532-2
Nikkaji: J262.523G

物性

構造計算による物性

XLogP: 2.2
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: 11
形式電荷: 0
複雑度: 138

物理化学的性質

融点: 56 · 56-60 °C (lit.)
沸点: 128 °C · 128 °C(Press: 5 Torr)
比重(密度): 1.244 · 1.244±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Almost white
InChI: 1S/C8H7ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKey: WYVGYYIZXPXHAZ-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(OC)c(Cl)c1
CAS データベース: 4903 · 4903-09-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 29130000
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3-Chloro-4-methoxybenzaldehyde is mainly used in organic synthesis, as a drug intermediate and chemical reagent, and is widely used in pharmaceuticals, materials science and other fields.