4-ホルミル-1H-ピロール-2-カルボン酸メチル

4-ホルミル-1H-ピロール-2-カルボン酸メチル · methyl 4-formyl-1H-pyrrole-2-carboxylate · 4-Formylpyrrole-2-carboxylic acid methyl ester · 2-Carbomethoxypyrrole-4-carboxaldehyde · 4-ForMyl-1H-Pyrrole-2-carboxylicacidMethylester · 1H-Pyrrole-2-carboxylic acid, 4-forMyl-, Methyl ester · 1H-Pyrrole-2-carboxylicacid,4-formyl-,methylester(9CI)

https://huagongshe.com/ja/chemical/640310

識別子と物理属性

CAS No.	40611-79-8
分子式	C7H7NO3
平均分子量	153.14 g/mol
単同位体質量	153.04259309 g/mol
SMILES	COC(=O)c1cc(C=O)c[nH]1
InChIKey	MIBDQVZPRVDXQP-UHFFFAOYSA-N
PubChem CID	640310
EC No.	695-472-3
DTXSID	DTXSID60348718
現地名	4-ホルミル-1H-ピロール-2-カルボン酸メチル

化学・物理的性質

XLogP	0.4
極性表面積	59.2
水素結合供与体数	1
水素結合受容体数	3
回転可能結合数	3
重原子数	11
形式電荷	0
複雑度	169
融点	124-125°
沸点	328.5±27.0 °C(Predicted)
密度	1.305±0.06 g/cm3(Predicted)
貯蔵条件	under inert gas (nitrogen or Argon) at 2-8°C
pKa（酸解離定数）	13.66±0.50(Predicted)
InChI	InChI=1S/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3
InChIKey	MIBDQVZPRVDXQP-UHFFFAOYSA-N
SMILES	N1C=C(C=O)C=C1C(OC)=O

安全性と法規制

GHS 分類	WarningH317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.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.
Hazard Classes and Categories	Skin Sens. 1 (97.5%)
税関コード	2933998090
危険等級	IRRITANT