2-ニトロ-3,4,5-トリメトキシ安息香酸

3,4,5-Trimethoxy-2-nitrobenzoic acid

HCID 97116CAS 66907-52-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(C(=O)O)c([N+](=O)[O-])c(OC)c1OC
InChIKey: VPVAFLFJAAPHKI-UHFFFAOYSA-N
分子式: C10H11NO7
平均分子量: 257.2 g/mol
単同位体質量: 257.05355169

名称と識別子

優先名称: 3,4,5-Trimethoxy-2-nitrobenzoic acid
IUPAC: 3,4,5-trimethoxy-2-nitrobenzoic acid
現地名: 2-ニトロ-3,4,5-トリメトキシ安息香酸
英語名: 3,4,5-TRIMETHOXY-2-NITROBENZOIC ACID
分子式: C10H11NO7
分子量: 257.2

名称と別名

3,4,5-Trimethoxy-2-nitrobenzoic acid66907-52-6EINECS 266-518-6DTXSID60217056NSC 100936RefChem:485720DTXCID60139547266-518-62-Nitro-3,4,5-trimethoxybenzoic acidNSC100936Benzoic acid, 3,4,5-trimethoxy-2-nitro-MFCD00017005

名称をさらに表示

2-ニトロ-3,4,5-トリメトキシ安息香酸3,4,5-トリメトキシ-2-ニトロ安息香酸

NSC-100936C10H11NO73,4,5-TRIMETHOXY-2-NITROBENZOICACID3,4,5-trimethoxy-2-nitro-benzoic acidMaybridge1_001377NCIStruc1_000891NCIStruc2_000665Oprea1_356177

データベース識別子

CAS: 66907-52-6
PubChem CID: 97116
DTXSID: DTXSID60217056
ChEMBL: CHEMBL1490438
EC Number: 266-518-6
Nikkaji: J310.167C

物性

構造計算による物性

XLogP: 1.2
極性表面積: 111 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 4
重原子数: 18
形式電荷: 0
複雑度: 316

実験および物理化学的性質

Solubility>38.6 [ug/mL] (The mean of the results at pH 7.4)

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 166 °C · 166 °C
沸点: 440 · 440.0±45.0 °C(Predicted)
比重(密度): 1.384 · 1.384±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.22 · 2.22±0.25(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.