CAS 79280-92-5 Methyl 2-(3-fluoro-4-hydroxyphenyl)acetate (HCID 10797559)

基本情報

CAS: 79280-92-5
標準SMILES: COC(=O)Cc1ccc(O)c(F)c1
InChIKey: AXONPFSLAZILIE-UHFFFAOYSA-N
分子式: C9H9FO3
平均分子量: 184.16 g/mol

名称と識別子

優先名称: Methyl 2-(3-fluoro-4-hydroxyphenyl)acetate
IUPAC: methyl 2-(3-fluoro-4-hydroxyphenyl)acetate
英語名: methyl 2-(3-fluoro-4-hydroxyphenyl)acetate
分子式: C9H9FO3
分子量: 184.16

名称と別名

79280-92-5methyl 2-(3-fluoro-4-hydroxyphenyl)acetateRefChem:813394860-552-0Methyl (3-fluoro-4-hydroxyphenyl)acetatemethyl 3-fluoro-4-hydroxyphenylacetateMFCD18399290(3-fluoro-4-hydroxy-phenyl)-acetic acid methyl esterMethyl 2-(3-fluoro-4-hydroxy-phenyl)acetateSCHEMBL926809SCHEMBL30154442AXONPFSLAZILIE-UHFFFAOYSA-N

名称をさらに表示

Benzeneacetic acid, 3-fluoro-4-hydroxy-, methyl ester

EDA28092AKOS022641533AS-8594Methyl(3-fluoro-4-hydroxyphenyl)acetateDB-297739CS-0233022EN300-130147G31088

データベース識別子

CAS: 79280-92-5
PubChem CID: 10797559
EC Number: 860-552-0

物性

構造計算による物性

XLogP: 1.5
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 184

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

沸点: 90 · 90-93 °C(Press: 13.3 Torr)
比重(密度): 1.271 · 1.271±0.06 g/cm3(Predicted)
酸解離定数(Pka): 8.51 · 8.51±0.18(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.