2-ヒドロキシ-5-メトキシ-3-ニトロベンズアルデヒド

2-Hydroxy-5-methoxy-3-nitrobenzaldehyde

HCID 522218

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 34549-69-4
標準SMILES: COc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIKey: CCHTVTHOPTTYSY-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: 2-Hydroxy-5-methoxy-3-nitrobenzaldehyde
IUPAC: 2-hydroxy-5-methoxy-3-nitrobenzaldehyde
現地名: 2-ヒドロキシ-5-メトキシ-3-ニトロベンズアルデヒド
英語名: 2-HYDROXY-5-METHOXY-3-NITRO-BENZALDEHYDE
分子式: C8H7NO5
分子量: 197.14

名称と別名

2-Hydroxy-5-methoxy-3-nitrobenzaldehyde34549-69-42-Hydroxy-5-methoxy-3-nitro-benzaldehyde5-Methoxy-3-nitrosalicylaldehydeMFCD000166402-hydroxy-3-nitro-5-methoxybenzaldehyde3-nitro-5-methoxysalicylaldehydeBenzaldehyde, 2-hydroxy-5-methoxy-3-nitro-Oprea1_105409SCHEMBL4969724SCHEMBL30285913DTXSID50334887

名称をさらに表示

2-ヒドロキシ-5-メトキシ-3-ニトロベンズアルデヒド2-ヒドロキシ-3-ニトロ-5-メトキシベンズアルデヒドAKOS AU36-M373ASISCHEM D29245AKOS BBS-000082113-NITRO-5-METHOXYSALICYLALDEHYDE 97%5-METHOXY-3-NITROSALICYLALDEHYDE 97%

ALBB-025576SBB043868STK386202AKOS000274443FH70278FS-6237DB-021187CS-0313565

データベース識別子

CAS: 34549-69-4
PubChem CID: 522218
DTXSID: DTXSID50334887
EC Number: 673-405-9
Nikkaji: J1.095.259J

物性

構造計算による物性

XLogP: 1.4
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: 226

物理化学的性質

融点: 129 · 129-134°C
沸点: 303.1 · 303.1±42.0 °C(Predicted)
比重(密度): 1.456 · 1.456±0.06 g/cm3(Predicted)
酸解離定数(Pka): 5.28 · 5.28±0.38(Predicted)
外見: powder
InChI: 1S/C8H7NO5/c1-14-6-2-5(4-10)8(11)7(3-6)9(12)13/h2-4,11H,1H3
InChIKey: CCHTVTHOPTTYSY-UHFFFAOYSA-N
SMILES: COc1cc(C=O)c(O)c(c1)[N+]([O-])=O
CAS データベース: 34549 · 34549-69-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]；H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, 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.；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

Hazard Classes and CategoriesAcute Tox. 3 (97.4%)；Skin Sens. 1 (97.4%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25-43
hazard_code: T
safety_code: 36/37-45
hazard_class: 6.1
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用2-Hydroxy-5-methoxy-3-nitrobenzaldehyde is used in preparation of pyrimidine derivatives as VEGF receptor tyrosine kinase inhibitors useful in the treatment of cancer.