1-メチル-4-ニトロ-1H-ピロール-2-カルボン酸メチル

Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate

HCID 2759930

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 13138-76-6
標準SMILES: COC(=O)c1cc([N+](=O)[O-])cn1C
InChIKey: SEOKAHOXOYKYKS-UHFFFAOYSA-N
分子式: C7H8N2O4
平均分子量: 184.15 g/mol
単同位体質量: 184.04840674

名称と識別子

優先名称: Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
IUPAC: methyl 1-methyl-4-nitropyrrole-2-carboxylate
現地名: 1-メチル-4-ニトロ-1H-ピロール-2-カルボン酸メチル
英語名: Methyl-4-nitro-1-methyl pyrrole-2-carboxylate
分子式: C7H8N2O4
分子量: 184.15

名称と別名

13138-76-6methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylateDTXSID00374970RefChem:353373DTXCID50326000674-124-4methyl 1-methyl-4-nitropyrrole-2-carboxylate1-methyl-4-nitropyrrole-2-carboxylic acid methyl estermethyl-4-nitro-1-methyl pyrrole-2-carboxylateMFCD037891121H-PYRROLE-2-CARBOXYLIC ACID, 1-METHYL-4-NITRO-, METHYL ESTER1-methyl-4-nitro-1h-pyrrole-2-carboxylic acid methyl ester

名称をさらに表示

1-メチル-4-ニトロ-1H-ピロール-2-カルボン酸メチルMethyl 1-methyl-4-nitro-pyrrole-2-carboxylate

Methyl 1-methyl-4-nitro-pyrrole-2-carboxylate, AldrichCPRAMY36485Methyl1-methyl-4-nitro-1H-pyrrole-2-carboxylateSCHEMBL2388875Methyl 4-Nitro-1-methyl pyrroSEOKAHOXOYKYKS-UHFFFAOYSA-NALBB-014670AKOS005174790

データベース識別子

CAS: 13138-76-6
PubChem CID: 2759930
DTXSID: DTXSID00374970
EC Number: 674-124-4
Nikkaji: J1.264.875H

物性

構造計算による物性

XLogP: 0.7
極性表面積: 77.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 225

物理化学的性質

融点: 113 °C · 113 °C
沸点: 305.2 · 305.2±22.0 °C(Predicted)
比重(密度): 1.36 · 1.36±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -12.72 · -12.72±0.70(Predicted)
外見: solid
InChI: InChI=1S/C7H8N2O4/c1-8-4-5(9(11)12)3-6(8)7(10)13-2/h3-4H,1-2H3
InChIKey: SEOKAHOXOYKYKS-UHFFFAOYSA-N
SMILES: N1(C)C=C([N+]([O-])=O)C=C1C(OC)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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.