3-ヒドロキシ-4-ニトロ安息香酸

3-Hydroxy-4-nitrobenzoic acid

HCID 69265CAS 619-14-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc([N+](=O)[O-])c(O)c1
InChIKey: XLDLRRGZWIEEHT-UHFFFAOYSA-N
分子式: C7H5NO5
平均分子量: 183.12 g/mol
単同位体質量: 183.01677226

名称と識別子

優先名称: 3-Hydroxy-4-nitrobenzoic acid
IUPAC: 3-hydroxy-4-nitrobenzoic acid
現地名: 3-ヒドロキシ-4-ニトロ安息香酸
英語名: 3-Hydroxy-4-nitrobenzoic acid
分子式: C7H5NO5
分子量: 183.12

名称と別名

3-Hydroxy-4-nitrobenzoic acid619-14-7Benzoic acid, 3-hydroxy-4-nitro-4-Nitro-3-hydroxybenzoic acid3-Carboxy-6-nitrophenolSSB8FKU365EINECS 210-580-9NSC 46823NSC-46823DTXSID20210922RefChem:94171DTXCID50133413

名称をさらに表示

3-ヒドロキシ-4-ニトロ安息香酸4-ニトロ-3-ヒドロキシ安息香酸3‐ヒドロキシ‐4‐ニトロ安息香酸3H 4N BAC7H5NO5RARECHEM AL BE 0673Tafamidis Impurity 14-nitro-3-oxidobenzoate3-Hydroxy-4-nitrobenzoic3-Hydroxyl-4-nitrobenzoic

210-580-9InChI=1/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11XLDLRRGZWIEEHT-UHFFFAOYSA-N3-Hydroxy-4-nitro-benzoic acidMFCD00007110NSC46823UNII-SSB8FKU3653-hydroxy4nitrobenzoic acid

データベース識別子

CAS: 619-14-7
PubChem CID: 69265
DTXSID: DTXSID20210922
UNII: SSB8FKU365
EC Number: 210-580-9
Nikkaji: J95.686D

物性

構造計算による物性

XLogP: 2
極性表面積: 103 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 223

実験および物理化学的性質

LogP1.98

物理化学的性質

融点: 229 · 229-231 °C (lit.)
沸点: 316.77 °C · 316.77°C (rough estimate)
比重(密度): 1.6074 · 1.6074 (rough estimate)
屈折率: 1.628 · 1.6280 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: 1.08 g/l · 1.08g/l（計算値）
外見: 粉
酸解離定数(Pka): 3.3 · 3.30±0.10(Predicted)
色: 黄色から茶色
水溶解度: 不溶性
BRN: 2107564 · 2107564
InChI: InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey: XLDLRRGZWIEEHT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C(O)=C1
CAS データベース: 619 · 619-14-7(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Hydroxy-4-nitrobenzoic acid(619-14-7)

化学的性質

化学的特性yellow to brownish powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (15.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 63 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzoic acid, 3-hydroxy-4-nitro-

Status: Active Update: 27-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26644

Hazard Classes and CategoriesAcute Tox. 4 (15.9%)

安全データ

wgk: 3
hs_code: 29182990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
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。

使用3-Hydroxy-4-nitrobenzoic acid is a compound that is capable of inhibiting chloroplast development in linseed and oat seedlings. 3-Hydroxy-4-nitrobenzoic acid also exhibits inhibitory effects on Ras proteins, making them potentially useful compounds in treating cancer.