4-ヒドロキシ-3-ニトロ安息香酸メチル

Benzoic acid, 4-hydroxy-3-nitro-, methyl ester

HCID 66835CAS 99-42-3

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: GNCWCTBHZCBXGL-UHFFFAOYSA-N
分子式: C8H7NO5
平均分子量: 197.14 g/mol
単同位体質量: 197.03242232

名称と識別子

優先名称: Benzoic acid, 4-hydroxy-3-nitro-, methyl ester
IUPAC: methyl 4-hydroxy-3-nitrobenzoate
現地名: 4-ヒドロキシ-3-ニトロ安息香酸メチル
英語名: Methyl 3-nitro-4-hydroxybenzoate
分子式: C8H7NO5
分子量: 197.14

名称と別名

Methyl 4-hydroxy-3-nitrobenzoate4-Hydroxy-3-nitrobenzoic acid methyl esterBenzoic acid, 4-hydroxy-3-nitro-, methyl esterEINECS 202-755-3NSC 28667BRN 2115197DTXSID70591973-10-00-00378 (Beilstein Handbook Reference)RefChem:566016DTXCID5049106202-755-399-42-3

名称をさらに表示

4-ヒドロキシ-3-ニトロ安息香酸メチル3-ニトロ-4-ヒドロキシ安息香酸メチルメチル 4-ヒドロキシ-3-ニトロベンゾアートAURORA 6897RARECHEM AL BF 0172TIMTEC-BB SBB000362Methyl 3-nitro-4-hydroMethyl3-Nitro-4-HydroBenzoateMethyl 4-Hydro-3-Nitrobenzoate3-nitro-4-hydroxymethylbenzoate

Methyl 3-nitro-4-hydroxybenzoateMFCD00014695NSC-28667Methyl 3-nitro-4-hydroxy toluateMethyl4-Hydroxy-3-nitrobenzoate3-NITRO-4-HYDROXYBENZOIC ACID METHYL ESTERDVQ75MEJ5YSCHEMBL531728

データベース識別子

CAS: 99-42-3
PubChem CID: 66835
DTXSID: DTXSID7059197
UNII: DVQ75MEJ5Y
EC Number: 202-755-3
Nikkaji: J182.132F

物性

構造計算による物性

XLogP: 1.7
極性表面積: 92.4 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 236

物理化学的性質

融点: 74 · 74-76°C
沸点: 346.25 °C · 346.25°C (rough estimate)
比重(密度): 1.2569 · 1.2569 (rough estimate)
屈折率: 1.4476 · 1.4476 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 5.38 · 5.38±0.14(Predicted)
外見: solid
色: Yellow
BRN: 2115197 · 2115197
CAS データベース: 99 · 99-42-3(CAS DataBase Reference)
NISTの化学物質情報: -4 · Methyl-4-hydroxy-3-nitrobenzoate(99-42-3)
EPAの化学物質情報: 4 · Benzoic acid, 4-hydroxy-3-nitro-, methyl ester (99-42-3)

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 (85.7%): 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 7 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

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

法規制情報

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

安全データ

tsca: TSCA listed
rtecs: DH2528400
hs_code: 2918300090
risk_code: 36/37/38
safety_code: 26-36/37/39

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 4-hydroxy-3-nitro-, methyl ester: ACTIVE

応用分野

使用4-alkoxy-3-nitrobenzoic acids were obtained by the alkylation of methyl 4-hydroxy-3-nitrobenzoate with corresponding n-alkylbromides in 3-pentanone.