2-クロロ-3-ヒドロキシベンズアルデヒド

2-Chloro-3-hydroxybenzaldehyde

HCID 593376CAS 56962-10-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1cccc(O)c1Cl
InChIKey: SEEAPLJEIJXFFU-UHFFFAOYSA-N
分子式: C7H5ClO2
平均分子量: 156.56 g/mol
単同位体質量: 155.99780708

名称と識別子

優先名称: 2-Chloro-3-hydroxybenzaldehyde
IUPAC: 2-chloro-3-hydroxybenzaldehyde
現地名: 2-クロロ-3-ヒドロキシベンズアルデヒド
英語名: 2-Chloro-3-hydroxybenzaldehyde 97
分子式: C7H5ClO2
分子量: 156.57

名称と別名

2-Chloro-3-hydroxybenzaldehyde56962-10-8DTXSID50343939RefChem:468692DTXCID00295015627-759-62-Chloro-3-hydroxy-benzaldehydeMFCD06798118Benzaldehyde, 2-chlorohydroxy-SCHEMBL2865232-Chloro-3-hydroxybenzaldehyde #2-Chloro-3-hydroxybenzaldehyde, 97%

名称をさらに表示

2-クロロ-3-ヒドロキシベンズアルデヒド2-chloro-3-hydroxy-2-Chloro-3-hydroxybenzaldehyde 972-Chloro-3-hydroxybenzaldehyde 97%

DS-2483Benzaldehyde,2-chloro-3-hydroxy-AMY14104Benzaldehyde, 2-chloro-3-hydroxy-2-Chlor-3-oxy-benzaldehydSCHEMBL29954503CS-B0145AKOS016004589

データベース識別子

CAS: 56962-10-8
PubChem CID: 593376
DTXSID: DTXSID50343939
EC Number: 627-759-6
Nikkaji: J2.906.706F

物性

構造計算による物性

XLogP: 1.7
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 127

物理化学的性質

融点: 139 · 139-143 °C (lit.)
沸点: 245 · 245.0±20.0 °C(Predicted)
比重(密度): 1.404 · 1.404±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 7.77 · 7.77±0.10(Predicted)
色: Off-white to faint orange
InChI: 1S/C7H5ClO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,10H
InChIKey: SEEAPLJEIJXFFU-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cccc(O)c1Cl

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 2
ridadr: UN 3077 9/PG 3
hs_code: 2913000090
risk_code: 22-37/38-41-50
hazard_code: Xn,N
safety_code: 26-36-60-61
hazard_class: 9
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-chloro-3-hydroxy-Benzaldehyde is a versatile building block used in the preparation of positional isomers of NOSH-aspirin a dual nitric oxide and hydrogen sulfide releasing hybrid pharmaceutical.