4-ホルミル-3-ニトロ安息香酸メチル

Methyl 4-formyl-3-nitrobenzoate

HCID 3457222

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 153813-69-5
標準SMILES: COC(=O)c1ccc(C=O)c([N+](=O)[O-])c1
InChIKey: WGOOPYYIMZJWMA-UHFFFAOYSA-N
分子式: C9H7NO5
平均分子量: 209.16 g/mol
単同位体質量: 209.03242232

名称と識別子

優先名称: Methyl 4-formyl-3-nitrobenzoate
IUPAC: methyl 4-formyl-3-nitrobenzoate
現地名: 4-ホルミル-3-ニトロ安息香酸メチル
英語名: Methyl 4-formyl-3-nitrobenzoate 97
分子式: C9H7NO5
分子量: 209.16

名称と別名

Methyl 4-formyl-3-nitrobenzoate153813-69-5Benzoic acid, 4-formyl-3-nitro-, methyl esterDTXSID40392658RefChem:816439DTXCID90343519811-186-5Methyl 4-formyl-3-nitro-benzoateMFCD04039968methyl 4-formyl-3-nitrobenzoate 97methyl-4-formyl-3-nitrobenzoateCS-M1229

名称をさらに表示

4-ホルミル-3-ニトロ安息香酸メチルMethyl 4-forMyl-3-nitrobenzoate 97%4-FORMYL-3-NITROMETHYLBENZOATE4-FORMYL-3-NITROBENZOIC ACID METHYL ESTER

4-methoxycarbonyl-2-nitrobenzaldehydeMethyl 4-formyl-3-nitrobenzoate, 97%SY0478644-formyl-3-nitro-benzoic acid methyl esterMethyl 4-Formyl-3-Nitrobenzoate 97methyl4-formyl-3-nitrobenzoateBCP26998methyl4-formyl-3-nit

データベース識別子

CAS: 153813-69-5
PubChem CID: 3457222
DTXSID: DTXSID40392658
EC Number: 811-186-5
Nikkaji: J2.431.945H

物性

構造計算による物性

XLogP: 1.1
極性表面積: 89.2 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 272

物理化学的性質

融点: 62 · 62-66 °C(lit.)
沸点: 380 · 380.0±32.0 °C(Predicted)
比重(密度): 1.386 · 1.386±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Orange to Green
InChI: InChI=1S/C9H7NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-5H,1H3
InChIKey: WGOOPYYIMZJWMA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C=O)C([N+]([O-])=O)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.