Methyl (R)-(+)-2-isocyanato-3-phenylpropionate

HCID 6558897

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基本情報

CAS: 361456-36-2
標準SMILES: COC(=O)[C@@H](Cc1ccccc1)N=C=O
InChIKey: JOTMMIYKEOOTNZ-SNVBAGLBSA-N
分子式: C11H11NO3
平均分子量: 205.21 g/mol
単同位体質量: 205.07389321

名称と識別子

優先名称: Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
IUPAC: methyl (2R)-2-isocyanato-3-phenylpropanoate
英語名: METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
分子式: C11H11NO3
分子量: 205.21

名称と別名

361456-36-2Methyl (R)-(+)-2-isocyanato-3-phenylpropionateDTXSID60424925RefChem:353163DTXCID90375759methyl (2R)-2-isocyanato-3-phenylpropanoateMethyl (R)-2-isocyanato-3-phenylpropanoatestarbld0001705SCHEMBL5399978JOTMMIYKEOOTNZ-SNVBAGLBSA-NMethyl 2(S)-isocyanato-3-phenylpropanoateMethyl N-(oxomethylidene)-D-phenylalaninate

名称をさらに表示

Benzenepropanoic acid, α-isocyanato-, methyl ester, (αR)-

(R)-2-isocyanato-3-phenyl-propionic acid methyl esterMethyl (R)-(+)-2-isocyanato-3-phenylpropionate, 97%

データベース識別子

CAS: 361456-36-2
PubChem CID: 6558897
DTXSID: DTXSID60424925
EC Number: 689-561-6

物性

構造計算による物性

XLogP: 3.1
極性表面積: 55.7 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 15
形式電荷: 0
複雑度: 253

物理化学的性質

沸点: 256 · 256-257 °C/760 mmHg(lit.)
比重(密度): 1.159 g/mL · 1.159 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D >1.159(lit.)
闪点: 47 °C · 47 °C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.