4-ヒドロキシ-3-ニトロ安息香酸

4-Hydroxy-3-nitrobenzoic acid

HCID 12033CAS 616-82-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: QRYSWXFQLFLJTC-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: 4-Hydroxy-3-nitrobenzoic acid
IUPAC: 4-hydroxy-3-nitrobenzoic acid
現地名: 4-ヒドロキシ-3-ニトロ安息香酸
英語名: 4-Hydroxy-3-nitrobenzoic acid
分子式: C7H5NO5
分子量: 183.12

名称と別名

4-HYDROXY-3-NITROBENZOIC ACID616-82-0Benzoic acid, 4-hydroxy-3-nitro-3-Nitro-4-hydroxybenzoic acid3-Nitro-4-hydrobenzoic acid3,4-Nitrohydroxybenzoic acid8SL84Q8B6CQRYSWXFQLFLJTC-UHFFFAOYSA-DTXSID20210609EINECS 210-494-1NSC 78436NSC-78436

名称をさらに表示

4-ヒドロキシ-3-ニトロ安息香酸3-ニトロ-4-ヒドロキシ安息香酸4ヒドロキシ3ニトロ安息香酸4-ヒドロキシ-3-ニトロ安息香酸, 98%NHBRARECHEM AL BO 11642-NITRO-4-CYANOPHENOLLABOTEST-BB LT00452849Hydroxy-3-nitrobenzoic3-nitro-4-oxidobenzoate4-Hydroxy-3-nitrobenzoicaci

RefChem:992034-hydroxy-3-nitrobenzoateDTXCID00133100Benzoic acid, 4-hydroxy-3-nitro-(8CI)Benzoic acid, 4-hydroxy-3-nitro-(8CI)(9CI)210-494-1InChI=1/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)QRYSWXFQLFLJTC-UHFFFAOYSA-N

データベース識別子

CAS: 616-82-0
PubChem CID: 12033
DTXSID: DTXSID20210609
ChEBI: CHEBI:203320
UNII: 8SL84Q8B6C
EC Number: 210-494-1
Nikkaji: J95.687B

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

物理化学的性質

融点: 183 · 183-186 °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: Sealed in dry,Room Temperature
溶解性: アセトニトリル（微量）、DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 3.94 · 3.94±0.10(Predicted)
色: オフホワイト
BRN: 2213134 · 2213134
InChI: InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey: QRYSWXFQLFLJTC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(O)C([N+]([O-])=O)=C1
CAS データベース: 616 · 616-82-0(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Hydroxy-3-nitrobenzoic acid(616-82-0)

化学的性質

化学的特性yellow to light 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.