2-ヒドロキシ-3-ニトロ安息香酸メチル

Methyl 2-hydroxy-3-nitrobenzoate

HCID 596904CAS 22621-41-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cccc([N+](=O)[O-])c1O
InChIKey: NIBVYEHAFBEVFI-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: Methyl 2-hydroxy-3-nitrobenzoate
IUPAC: methyl 2-hydroxy-3-nitrobenzoate
現地名: 2-ヒドロキシ-3-ニトロ安息香酸メチル
英語名: METHYL 2-HYDROXY-3-NITROBENZOATE
分子式: C8H7NO5
分子量: 197.14

名称と別名

Methyl 2-hydroxy-3-nitrobenzoateBenzoic acid, 2-hydroxy-3-nitro-, methyl esterDTXSID50344441RefChem:814458DTXCID60295516681-822-2923-922-322621-41-6Methyl 3-nitrosalicylateMFCD002722632-hydroxy-3-nitrobenzoic acid methyl ester3-Nitrosalicylic acid methyl ester

名称をさらに表示

3-ニトロ-2-ヒドロキシ安息香酸メチル2-ヒドロキシ-3-ニトロ安息香酸メチル3-ニトロサリチル酸メチルRARECHEM AL BF 02723-Nitromethyl salicylateMethyl 2-hydroxy-3-benzoateMethyl 3-nitrosalicylate,98%Methy-2-hydroxy-3-nitrobenzoateMethyl 3-nitrosalicylate, 98% 5GR2-methoxycarbonyl-6-nitrophenolateMethyl 2-hydroxy-3-nitrobenzoate, 98%,

Methyl-3-nitrosalicylatmethyl-m-nitrosalicylate2-hydroxy-3-nitro-benzoic acid methyl esterMethyl 2-hydroxy-3-nitro-benzoateSY005031EN300-192491Z1255383410Salicylic acid, 3-nitro-, methyl ester

データベース識別子

CAS: 22621-41-6
PubChem CID: 596904
DTXSID: DTXSID50344441
EC Number: 681-822-2、923-922-3
Nikkaji: J102.234B

物性

構造計算による物性

XLogP: 1.9
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: 127 · 127-132 °C
沸点: 263.9 · 263.9±20.0 °C(Predicted)
比重(密度): 1.432 · 1.432±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Methanol (Slightly)
酸解離定数(Pka): 6.85 · 6.85±0.24(Predicted)
外見: 結晶性粉末
色: 黄色
InChI: InChI=1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(7(5)10)9(12)13/h2-4,10H,1H3
InChIKey: NIBVYEHAFBEVFI-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC([N+]([O-])=O)=C1O

化学的性質

化学的特性yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 5 reports by companies from 2 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 (20%)

安全データ

hs_code: 29189990
risk_code: 36/37/38-22
hazard_code: Xn
safety_code: 37/39-26

化学と産業

応用分野

使用3-Nitrosalicylic Acid Methyl Ester is an derivative of 3-Nitrosalicylic acid (N520905), which has been shown to bind to Molybdenum to impart fertility to soil and water and is a key element in the activity of nitrogenase.