Methyl N-(diphenylmethylidene)glycinate

HCID 563248CAS 81167-39-7

基本情報

標準SMILES: COC(=O)CN=C(c1ccccc1)c1ccccc1
InChIKey: PQTOLHHWLUCKSB-UHFFFAOYSA-N
分子式: C16H15NO2
平均分子量: 253.29 g/mol
単同位体質量: 253.11027872

名称と識別子

優先名称: Methyl N-(diphenylmethylidene)glycinate
IUPAC: methyl 2-(benzhydrylideneamino)acetate
英語名: N-(Diphenylmethylene)glycine methyl ester
分子式: C16H15NO2
分子量: 253.3

名称と別名

DTXSID30340284Methyl N-(diphenylmethylidene)glycinateRefChem:1089607DTXCID5029136581167-39-7N-(Diphenylmethylene)glycine methyl esterMethyl 2-((diphenylmethylene)amino)acetatemethyl n-(diphenylmethylene)glycinateDiphenylmethylene-Glycine Methyl estermethyl 2-(benzhydrylideneamino)acetateMFCD06661218methyl 2-[(diphenylmethylidene)amino]acetate

名称をさらに表示

DPM-Gly-OMeLIXC-011 CellMethyl diphenylmethyleneglycinateMethyl 3-aza-4,4-diphenylbut-3-enoatMethyl 3-aza-4,4-diphenylbut-3-enoateBenzophenoneimine glycine Methyl Estermethyl2-(diphenylmethyleneamino)acetate

Methyl [(diphenylmethylene)amino]acetate(Benzhydrylideneamino)acetic acid methyl esterFD1094GS-4225n-diphenylmethylideneglycine methyl esterMethyl2-((diphenylmethylene)amino)acetatePD197006(Benzhydrylideneamino) acetic acid methyl ester

データベース識別子

CAS: 81167-39-7
PubChem CID: 563248
DTXSID: DTXSID30340284
EC Number: 695-130-3
Nikkaji: J418.607I

物性

構造計算による物性

XLogP: 3.5
極性表面積: 38.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 19
形式電荷: 0
複雑度: 293

物理化学的性質

融点: 42 · 42-44C
沸点: 342.8 · 342.8±34.0 °C(Predicted)
比重(密度): 1.05 · 1.05±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
酸解離定数(Pka): 2.22 · 2.22±0.50(Predicted)
外見: 個体
色: 白色～淡黄色
InChI: InChI=1S/C16H15NO2/c1-19-15(18)12-17-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKey: PQTOLHHWLUCKSB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C/N=C(/C1=CC=CC=C1)\C1=CC=CC=C1

化学的性質

化学的特性Off-White to Pale Yellow Solid

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]；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, 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.