3,4-dimethyl-1H-pyrrole-2-carboxaldehyde

HCID 579626

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基本情報

CAS: 19713-89-4
標準SMILES: Cc1c[nH]c(C=O)c1C
InChIKey: LRJDGBKOYYAJJF-UHFFFAOYSA-N
分子式: C7H9NO
平均分子量: 123.15 g/mol
単同位体質量: 123.06841391

名称と識別子

優先名称: 3,4-dimethyl-1H-pyrrole-2-carboxaldehyde
IUPAC: 3,4-dimethyl-1H-pyrrole-2-carbaldehyde
英語名: 3,4-Dimethyl-1H-pyrrole-2-carboxaldehyde
分子式: C7H9NO
分子量: 123.15

名称と別名

3,4-dimethyl-1H-pyrrole-2-carboxaldehydeDTXSID40342193RefChem:1065791DTXCID002932733,4-Dimethyl-1H-pyrrole-2-carbaldehyde19713-89-43,4-dimethylpyrrole-2-carbaldehydeMFCD000303441H-Pyrrole-2-carboxaldehyde, 3,4-dimethyl-2-formyl-3,4-dimethylpyrroleSCHEMBL2673489ALBB-021009

名称をさらに表示

STK6749663,4-Dimethylpyrrole-2-carboxaldehydeAKOS004911195PB21628NCGC00338621-01AS-34914ST076678SY087021

データベース識別子

CAS: 19713-89-4
PubChem CID: 579626
DTXSID: DTXSID40342193
EC Number: 118-917-0
Nikkaji: J1.751.191B

物性

構造計算による物性

XLogP: 1.2
極性表面積: 32.9 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 113

物理化学的性質

融点: 133 °C · 133 °C
沸点: 244.1 · 244.1±35.0 °C(Predicted)
比重(密度): 1.099 · 1.099±0.06 g/cm3(Predicted)
貯蔵温度: 0 · Store at 0-8 °C
酸解離定数(Pka): 15.8 · 15.80±0.50(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.