tert-Butyl methylcarbamate (HCID 527635)

名称と識別子

優先名称: tert-Butyl methylcarbamate
IUPAC: tert-butyl N-methylcarbamate
英語名: TERT-BUTYL-N-METHYLCARBAMATE
分子式: C6H13NO2
分子量: 131.17

名称と別名

tert-Butyl methylcarbamate16066-84-5carbamic acid, methyl-, 1,1-dimethylethyl esterCarbamic acid, N-methyl, t-butyl esterDTXSID50335859Carbamic acid, methyl, tert-butyl esterCARBAMIC ACID,N-METHYL,TERT.BUTYL ESTERRefChem:188208DTXCID00286948InChI=1/C6H13NO2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8JHLVEBNWCCKSGY-UHFFFAOYSA-Ntert-butyl N-methylcarbamate

名称をさらに表示

TERT-BUTYL-N-METHYLCARBert-ButylmethylcarbamateMethylamine, N-BOC protected(tert-Butoxycarbonyl)methylamineN-(tert-Butoxycarbonyl)methylamine1,1-Dimethylethyl N-methylcarbamate

tert-Butyl-N-methylcarbamateMethyl-carbamic acid tert-butyl esterMFCD08899404Carbamic acid, N-methyl-, 1,1-dimethylethyl ester(tert-Butoxycarbonyl)methylamine; Methylcarbamic Acid tert-butyl Ester;N-(tert-Butoxycarbonyl)methylamine; N-Methylcarbamic Acid tert-Butyl Ester;N-Boc-methanaminemethylcarbamic acid tert-butyl ester

データベース識別子

CAS: 16066-84-5
PubChem CID: 527635
DTXSID: DTXSID50335859
EC Number: 813-058-4
Nikkaji: J944.088G

物性

構造計算による物性

XLogP: 0.9
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: 2
重原子数: 9
形式電荷: 0
複雑度: 104

実験および物理化学的性質

Kovats Retention Index · 2 件

935

1392

物理化学的性質

沸点: 176.6 · 176.6±8.0 °C(Predicted)
比重(密度): 0.937 · 0.937±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DCM、メタノール
外見: 油
酸解離定数(Pka): 13.04 · 13.04±0.46(Predicted)
色: クリア
InChI: InChI=1S/C6H13NO2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8)
InChIKey: JHLVEBNWCCKSGY-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 4 reports by companies from 4 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. 3 (25%)；Acute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；Acute Tox. 4 (50%)；STOT SE 3 (75%)

安全データ

wgk: 3
hs_code: 2924297099
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects