Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)-

HCID 6059692CAS 124525-55-9

基本情報

標準SMILES: CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: QMUHBYNLXQHZNR-RMKNXTFCSA-N
分子式: C11H11NO4
平均分子量: 221.21 g/mol
単同位体質量: 221.06880783

名称と識別子

優先名称: Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)-
IUPAC: (2E)-2-[(3-nitrophenyl)methylidene]butanoic acid
英語名: ALPHA-ETHYL-3-NITROCINNAMIC ACID
分子式: C11H11NO4
分子量: 221.21

名称と別名

124525-55-9Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)-Butanoic acid, 2-((3-nitrophenyl)methylene)-, (E)-RefChem:330684(E)-2-(3-Nitrobenzylidene)butanoic acidalpha-Ethyl-3-nitrocinnamic acid(2E)-2-[(3-nitrophenyl)methylidene]butanoic acid5253-02-1Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)- (9CI)Butanoic acid, 2-[(3-nitrophenyl)methylene]-SCHEMBL3063302QMUHBYNLXQHZNR-RMKNXTFCSA-N

名称をさらに表示

à-ethyl-3-nitrocinnamic acidα-Ethyl-3-nitrocinnamic acidALPHA-ETHYL-M-NITROCINNAMIC ACIDɑ-Ethyl-3-nitrocinnamic acid, 99%^a-Ethyl-3-nitrocinnamic acid, 99%(Cis)-α-Ethyl-M-Nitrocinnamic Acidα-Ethyl-3-nitrocinnamic acid, CAS 124525-55-9

DTXSID501370906.alpha.-Ethyl-3-nitrocinnamic acidSTR04998MFCD00134948NSC163918AKOS027320106Cinnamic acid, .alpha.-ethyl-m-nitro-NSC-163918

データベース識別子

CAS: 124525-55-9、5253-02-1
PubChem CID: 6059692
DTXSID: DTXSID501370906
EC Number: 226-054-7、681-222-0

物性

構造計算による物性

XLogP: 2.5
極性表面積: 83.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 306

物理化学的性質

融点: 138 · 138-142°C
沸点: 381.3 · 381.3±25.0 °C(Predicted)
比重(密度): 1.303 · 1.303±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.51 · 4.51±0.10(Predicted)
BRN: 2618101 · 2618101
CAS データベース: 124525 · 124525-55-9

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

安全データ

risk_code: 36/37/38
safety_code: 26-36

化学と産業

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