CAS 149990-27-2 tert-Butyl 3-butyn-1-ylcarbamate (HCID 10725815)

基本情報

CAS: 149990-27-2
標準SMILES: C#CCCNC(=O)OC(C)(C)C
InChIKey: BWNQTGRBVMERHU-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 3-butyn-1-ylcarbamate
IUPAC: tert-butyl N-but-3-ynylcarbamate
現地名: 3-ブチン-1-イルカルバミン酸TERT-ブチル
英語名: tert-Butyl but-3-yn-1-ylcarbamate
分子式: C9H15NO2
分子量: 169.22

名称と別名

TERT-BUTYL 3-BUTYN-1-YLCARBAMATERefChem:893288860-559-9tert-Butyl but-3-yn-1-ylcarbamate149990-27-2Tert-butyl N-but-3-ynylcarbamatetert-butyl but-3-ynylcarbamateMFCD10698150N-Boc-3-butyn-1-amineCarbamic acid, N-3-butyn-1-yl-, 1,1-dimethylethyl esterCARBAMIC ACID, 3-BUTYNYL-, 1,1-DIMETHYLETHYL ESTER (9CI)TERT-BUTYL N-(BUT-3-YN-1-YL)CARBAMATE

名称をさらに表示

3-ブチン-1-イルカルバミン酸TERT-ブチルN-Boc-but-3-yn-1-amineTert-Butylbut-3-ynylcarbamate1,1-Dimethylethyl N-3-butyn-1-ylcarbomateBut-3-ynyl-carbaMic acid tert-butyl esterTert-Butyl But-3-Yn-1-Ylcarbamate(WXC01948)

CARBAMIC ACID, 3-BUTYNYL-, 1,1-DIMETHYLETHYL ESTERN-Boc Homo propargyl amineSCHEMBL479811orb3176779DTXSID80443951BWNQTGRBVMERHU-UHFFFAOYSA-Ntert-Butylbut-3-yn-1-ylcarbamateN-BOC-BUT-3YN-1-YLAMINE

データベース識別子

CAS: 149990-27-2
PubChem CID: 10725815
DTXSID: DTXSID80443951
EC Number: 860-559-9
Nikkaji: J903.228B

物性

構造計算による物性

XLogP: 1.5
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 12
形式電荷: 0
複雑度: 194

物理化学的性質

沸点: 250.5 · 250.5±23.0 °C(Predicted)
比重(密度): 0.976 · 0.976±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 12.11 · 12.11±0.46(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；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.