CAS 1977-06-6 (4-Methyl-1,3-thiazol-5-yl)methanol (HCID 10329317)

基本情報

CAS: 1977-06-6
標準SMILES: Cc1ncsc1CO
InChIKey: ZSPCITYHOYJDBW-UHFFFAOYSA-N
分子式: C5H7NOS
平均分子量: 129.18 g/mol
単同位体質量: 129.02483484

名称と識別子

優先名称: (4-Methyl-1,3-thiazol-5-yl)methanol
IUPAC: (4-methyl-1,3-thiazol-5-yl)methanol
現地名: (4-メチル-1,3-チアゾール-5-イル)メタノール
英語名: 4-Methyl-5-thiazolyl methanol
分子式: C5H7NOS
分子量: 129.18

名称と別名

(4-methyl-1,3-thiazol-5-yl)methanol1977-06-6DTXSID00438102RefChem:208900DTXCID30388924818-896-4(4-Methylthiazol-5-yl)methanol5-Thiazolemethanol, 4-methyl-4-methyl-5-(hydroxymethyl)thiazoleMFCD090329114-Methyl-5-thiazolemethanol4-Methyl-5-thiazolyl methanol

名称をさらに表示

(4-メチル-1,3-チアゾール-5-イル)メタノール(4-メチルチアゾール-5-イル)メタノール2,3,4,5,6,7-hexahydroxyheptanal(4-methyl-1,3-thiazole-5-yl)methylol2,3,4,5,6,7-hexahydroxyenanthaldehyde

(4-Methylthiazol-5-yl)SCHEMBL858586SCHEMBL2441506SCHEMBL5265018(4-Methyl-5-thiazolyl)methanol4-methyl-5-hydroxymethyl thiazoleZSPCITYHOYJDBW-UHFFFAOYSA-NALBB-030274

データベース識別子

CAS: 1977-06-6
PubChem CID: 10329317
DTXSID: DTXSID00438102
EC Number: 818-896-4
Nikkaji: J2.083.695D

物性

構造計算による物性

XLogP: 0.5
極性表面積: 61.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 78.8

物理化学的性質

融点: 65.8 · 65.8-66.2 °C
沸点: 113 · 113-114 °C(Press: 2 Torr)
比重(密度): 1.24 g/cm3 · 1.240 g/cm3(Temp: 26 °C)
貯蔵温度: 2 · 2-8°C
外見: 個体
酸解離定数(Pka): 13 · 13+-.0.10(Predicted)
InChI: InChI=1S/C5H7NOS/c1-4-5(2-7)8-3-6-4/h3,7H,2H2,1H3
InChIKey: ZSPCITYHOYJDBW-UHFFFAOYSA-N
SMILES: S1C(CO)=C(C)N=C1
LogP: 0.055 · 0.055 (est)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.