1,2-ジメチル-1H-インドール-3-カルブアルデヒド

1,2-Dimethyl-1H-indole-3-carboxaldehyde

HCID 599084CAS 38292-40-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(C=O)c2ccccc2n1C
InChIKey: HYGUWHAXRMPCCP-UHFFFAOYSA-N
分子式: C11H11NO
平均分子量: 173.21 g/mol
単同位体質量: 173.08406397

名称と識別子

優先名称: 1,2-Dimethyl-1H-indole-3-carboxaldehyde
IUPAC: 1,2-dimethylindole-3-carbaldehyde
現地名: 1,2-ジメチル-1H-インドール-3-カルブアルデヒド
英語名: 1,2-DIMETHYL-1H-INDOLE-3-CARBOXALDEHYDE
分子式: C11H11NO
分子量: 173.21

名称と別名

1,2-Dimethyl-1H-indole-3-carboxaldehydeRefChem:411750674-350-338292-40-91,2-Dimethyl-1H-indole-3-carbaldehyde1,2-dimethylindole-3-carbaldehydeMFCD007452941H-Indole-3-carboxaldehyde,1,2-dimethyl-1,2-Dimethyl-3-formylindoleSCHEMBL1792194DTXSID20344736STK279671

名称をさらに表示

1,2-ジメチル-1H-インドール-3-カルブアルデヒド1,2-ジメチル-1H-インドール-3-カルボキシアルデヒドAKOS JY2083297CHEMBRDG-BB 4006399TIMTEC-BB SBB010161ASINEX-REAG BAS 075715011,2-Dimethyl-3-formyl-1H-indole1,2-dimethyl-3-indolecarboxaldehyde

AKOS000265809AB07014PS-5928NCGC00331442-011,2-Dimethyl-1H-indole-3-carbaldehyde #AB01096310-031,2-dimethyl-1H-indole-3-carboxaldehyde, AldrichCPRLCZC2177

データベース識別子

CAS: 38292-40-9
PubChem CID: 599084
DTXSID: DTXSID20344736
EC Number: 674-350-3
Nikkaji: J566.247H

物性

構造計算による物性

XLogP: 1.8
極性表面積: 22 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 204

物理化学的性質

融点: 127 · 127-129
沸点: 200 · 200-205 °C(Press: 5 Torr)
比重(密度): 1.09 · 1.09±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: solid
InChI: 1S/C11H11NO/c1-8-10(7-13)9-5-3-4-6-11(9)12(8)2/h3-7H,1-2H3
InChIKey: HYGUWHAXRMPCCP-UHFFFAOYSA-N
SMILES: Cc1c(C=O)c2ccccc2n1C
CAS データベース: 38292 · 38292-40-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (33.3%)；STOT SE 3 (100%)