イソチオシアナト酢酸メチル

Methyl 2-isothiocyanatoacetate

HCID 140795CAS 21055-37-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)CN=C=S
InChIKey: GOWGDPFDGIPFIK-UHFFFAOYSA-N
分子式: C4H5NO2S
平均分子量: 131.16 g/mol
単同位体質量: 131.00409958

名称と識別子

優先名称: Methyl 2-isothiocyanatoacetate
IUPAC: methyl 2-isothiocyanatoacetate
現地名: イソチオシアナト酢酸メチル
英語名: Methyl 2-isothiocyanatoacetate
分子式: C4H5NO2S
分子量: 131.15

名称と別名

Methyl 2-isothiocyanatoacetateDTXSID30175275NSC 218418RefChem:157353DTXCID8097766GOWGDPFDGIPFIK-UHFFFAOYSA-N21055-37-8Methyl isothiocyanatoacetateAcetic acid, 2-isothiocyanato-, methyl estermethyl 2-isothiocyanato acetateMETHYL2-ISOTHIOCYANATOACETATEMFCD00041119

名称をさらに表示

イソチオシアナト酢酸メチル2-イソチオシアナト酢酸メチルメチル 2-イソチオシアナトアセタート2-Methyl isothiocyanate2-isothiocyanatoacetatethyl 2-isothiocyanatoacetateMETHYL 2-ISOTHIOCYATOACETATEGlycine,N-carbonothioyl-,methylesterIsothiocyanatoacetic acid methyl ester

Acetic acid, isothiocyanato-, methyl esterMethyl 2-isothiocyanoacetatemethyl-2-isothiocyanatoacetateMethyl isothiocyanatoacetate #SCHEMBL544155Methyl N-(thioxomethylene)glycinateNSC218418AKOS000212196

データベース識別子

CAS: 21055-37-8
PubChem CID: 140795
DTXSID: DTXSID30175275
EC Number: 670-339-2
Nikkaji: J364.661K

物性

構造計算による物性

XLogP: 1.7
極性表面積: 70.8 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: 3
重原子数: 8
形式電荷: 0
複雑度: 128

物理化学的性質

沸点: 138 °C · 138 °C
比重(密度): 1.21 · 1.210
屈折率: 1.52 · 1.5200
闪点: 137 · 137-138°C/35mm
BRN: 2074764 · 2074764
CAS データベース: 21055 · 21055-37-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (83.3%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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.