4-ヒドロキシ-3-ニトロベンズアルデヒド

4-Hydroxy-3-nitrobenzaldehyde

HCID 18169CAS 3011-34-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
分子式: C7H5NO4
平均分子量: 167.12 g/mol
単同位体質量: 167.02185764

名称と識別子

優先名称: 4-Hydroxy-3-nitrobenzaldehyde
IUPAC: 4-hydroxy-3-nitrobenzaldehyde
現地名: 4-ヒドロキシ-3-ニトロベンズアルデヒド
英語名: 4-Hydroxy-3-nitrobenzaldehyde
分子式: C7H5NO4
分子量: 167.12

名称と別名

4-Hydroxy-3-nitrobenzaldehyde3011-34-5DTXSID80184195RefChem:99201DTXCID90106686221-141-64-FORMYL-2-NITROPHENOLBenzaldehyde, 4-hydroxy-3-nitro-MFCD000071174-hydroxy-3-nitro-benzaldehydeNSC 138267CHEMBL378361

名称をさらに表示

4-ヒドロキシ-3-ニトロベンズアルデヒド3-ニトロ-4-ヒドロキシベンズアルデヒド3‐ニトロ‐4‐ヒドロキシベンズアルデヒド4‐ヒドロキシ‐3‐ニトロベンズアルデヒド3-NITRO-4-HYDROXYBENZALDEHYDE4-Formyl-3-nitrophenolAKOS B028742TIMTEC-BB SBB0086314-Hydroxy-3-nitrobenzaL4-formyl-2-nitrophenolate4-HYDROXY-3-NITROBENZALDEHY4-Hydroxy-3-nitrobenzaldeyde

4-Hydroxy-3-nitrobenzaldehyde, 97%BBL023246STK397481AKOS000120628PS-6187PD182199H0924Z57313904

データベース識別子

CAS: 3011-34-5
PubChem CID: 18169
DTXSID: DTXSID80184195
ChEMBL: CHEMBL378361
EC Number: 221-141-6
Nikkaji: J178C

物性

構造計算による物性

XLogP: 1.5
極性表面積: 83.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 188

物理化学的性質

融点: 140 · 140-142 °C (lit.)
沸点: 295.67 °C · 295.67°C (rough estimate)
比重(密度): 1.5216 · 1.5216 (rough estimate)
屈折率: 1.628 · 1.6280 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 粉
酸解離定数(Pka): 4.99 · 4.99±0.14(Predicted)
色: ライトイエロー
BRN: 2047884 · 2047884
Henry's Law Constant: 9.4 · 9.4×100 mol/(m3Pa) at 25℃, Schwarzenbach et al. (1988)
InChI: InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C([N+]([O-])=O)=C1
CAS データベース: 3011 · 3011-34-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Hydroxy-3-nitrobenzaldehyde(3011-34-5)

化学的性質

化学的特性yellow-brown to brown powder

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 (97.9%): 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 47 reports by companies from 7 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. 2A (100%)；STOT SE 3 (97.9%)

安全データ

F: 10
wgk: 3
hs_code: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
hazard_class: IRRITANT, AIR SENSITIVE
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-Hydroxy-3-nitrobenzaldehyde is an Intermediate used in synthesis of novel amodiaquine analogs as potential antimalarial and antifilarial compounds.

一般的な説明4-Hydroxy-3-nitrobenzaldehyde reacts with 3-bromo-benzohydrazide in methanol to yield (E)-3-bromo-N′-(4-hydroxy-3-nitrobenzylidene)benzohydrazide.