CAS 73286-71-2 tert-Butyl 2,3-dihydro-1H-pyrrole-1-carboxylate (HCID 10844857)

基本情報

CAS: 73286-71-2
標準SMILES: CC(C)(C)OC(=O)N1C=CCC1
InChIKey: DCVICHWBECIALB-UHFFFAOYSA-N
分子式: C9H15NO2
平均分子量: 169.22 g/mol
単同位体質量: 169.11027872

名称と識別子

優先名称: tert-Butyl 2,3-dihydro-1H-pyrrole-1-carboxylate
IUPAC: tert-butyl 2,3-dihydropyrrole-1-carboxylate
現地名: 1-N-BOC-2,3-ジヒドロピロール
英語名: 1-N-Boc-2,3-dihydro-pyrrole
分子式: C9H15NO2
分子量: 169.22

名称と別名

73286-71-2tert-butyl 2,3-dihydro-1h-pyrrole-1-carboxylateRefChem:892171676-093-2N-Boc-2-pyrroline1-N-Boc-2,3-dihydro-pyrrole1-Boc-2,3-dihydropyrroleTert-butyl 2,3-dihydropyrrole-1-carboxylateN-Boc-2,3-dihydro-1H-pyrroleMFCD038399421-n-boc-2,3-dihydropyrrole1-(tert-Butoxycarbonyl)-2,3-dihydro-1H-pyrrole

名称をさらに表示

1-N-BOC-2,3-ジヒドロピロールN-BOC-2,3-ジヒドロ-1H-ピロールN-Boc-2,3-dihydro-1H-pyrrole 95%1H-Pyrrole-1-carboxylicacid, 2,3-dihydro-,1H-Pyrrole-1-carboxylicacid, 2,3-dihydro-, 1,1-dimethylethyl...

AKOS015898294N-Boc-2,3-dihydro-1H-pyrrole, 95%AS-38536N-(tert-butoxycarbonyl)-2,3-dihydropyrroleN-Boc pyrrolineAM804294tert-butyl 2,3-dihydr1H-PYRROLE-1-CARBOXYLIC ACID, 2,3-DIHYDRO-, 1,1-DIMETHYLETHYL ESTER

データベース識別子

CAS: 73286-71-2
PubChem CID: 10844857
DTXSID: DTXSID00445634
EC Number: 676-093-2
Nikkaji: J741.570B

物性

構造計算による物性

XLogP: 1.6
極性表面積: 29.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 203

物理化学的性質

沸点: 232.7 · 232.7±23.0 °C(Predicted)
比重(密度): 0.98 · 0.980
屈折率: 1.468 · 1.468
闪点: 85 ℃ · 85℃
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
外見: liquid
酸解離定数(Pka): -0.57 · -0.57±0.20(Predicted)
InChI: InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4,6H,5,7H2,1-3H3
InChIKey: DCVICHWBECIALB-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)C=CCC1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H227 (33.3%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403, 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.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 4 (33.3%)

安全データ

wgk: 3
ridadr: UN 2810 6.1 / PGIII
hs_code: 2933998090
risk_code: 25-36/37/38-50
hazard_code: T,N
safety_code: 26-45-61
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects