3-エチニルフェニルカルバミド酸tert-ブチル

tert-Butyl 3-ethynylphenylcarbamate

HCID 11275982CAS 185619-66-3

部分構造検索類似構造を探す

基本情報

標準SMILES: C#Cc1cccc(NC(=O)OC(C)(C)C)c1
InChIKey: OVWBYRQRBCBWDM-UHFFFAOYSA-N
分子式: C13H15NO2
平均分子量: 217.26 g/mol
単同位体質量: 217.11027872

名称と識別子

優先名称: tert-Butyl 3-ethynylphenylcarbamate
IUPAC: tert-butyl N-(3-ethynylphenyl)carbamate
現地名: 3-エチニルフェニルカルバミド酸tert-ブチル
英語名: Carbamic acid, (3-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)
分子式: C13H15NO2
分子量: 217.26

名称と別名

185619-66-3tert-butyl 3-ethynylphenylcarbamateDTXSID80460901RefChem:383387DTXCID70411720813-222-5tert-Butyl (3-ethynylphenyl)carbamateTert-butyl N-(3-ethynylphenyl)carbamateN-Boc-3-ethynylanilineCarbamic acid, (3-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)MFCD14585306SCHEMBL835653

名称をさらに表示

tert-ブチル N-(3-エチニルフェニル)カルバマート3-エチニルフェニルカルバミド酸tert-ブチルN-(3-エチニルフェニル)カルバミド酸tert-ブチルtert-Butyl (3-ethynylphenyl)carbamate - [B56910]Carbamic acid, N-(3-ethynylphenyl)-, 1,1-dimethylethyl ester

3-(N-boc-amino)phenylacetyleneSCHEMBL30278664OVWBYRQRBCBWDM-UHFFFAOYSA-Nt-Butyl (3-ethynylphenyl)carbamatetert-Butyl(3-ethynylphenyl)carbamateAKOS014476601DS-6889BP-11672

データベース識別子

CAS: 185619-66-3
PubChem CID: 11275982
DTXSID: DTXSID80460901
EC Number: 813-222-5
Nikkaji: J1.942.002G

物性

構造計算による物性

XLogP: 3.1
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: 16
形式電荷: 0
複雑度: 295

物理化学的性質

貯蔵温度: 2 · 2-8°C
外見: solid
色: Grey

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): 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)

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