4-(3-Methoxy-3-oxopropyl)benzoic acid

HCID 11310294

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基本情報

CAS: 179625-38-8
標準SMILES: COC(=O)CCc1ccc(C(=O)O)cc1
InChIKey: WDYXTBQUPCLKQQ-UHFFFAOYSA-N
分子式: C11H12O4
平均分子量: 208.21 g/mol
単同位体質量: 208.07355886

名称と識別子

優先名称: 4-(3-Methoxy-3-oxopropyl)benzoic acid
IUPAC: 4-(3-methoxy-3-oxopropyl)benzoic acid
英語名: Benzenepropanoic acid, 4-carboxy-, -alpha--methyl ester (9CI)
分子式: C11H12O4
分子量: 208.21058

名称と別名

4-(3-methoxy-3-oxopropyl)benzoic acid179625-38-8RefChem:513289982-721-9Benzenepropanoic acid, 4-carboxy-, -alpha--methyl ester (9CI)MFCD136594484-(2-methoxycarbonylethyl)benzoic Acid4-(2-methoxycarbonyl-ethyl)benzoic acidSCHEMBL2570247WDYXTBQUPCLKQQ-UHFFFAOYSA-NEHA625384-(3-methoxy-3-oxopropyl)benzoicacid

名称をさらに表示

Benzenepropanoic acid, 4-carboxy-, 1-methyl ester

AKOS0341728774-(2-methoxycarbonylethyl)-benzoic acid4-(3-methoxy-3-oxo-propyl)benzoic acid4-(2-methoxycarbonyl-ethyl)-benzoic acid4-[2-(methoxycarbonyl)ethyl]benzoic acidDA-22689SY0464474-[3-(Methyloxy)-3-oxopropyl]benzoic acid

データベース識別子

CAS: 179625-38-8
PubChem CID: 11310294
EC Number: 982-721-9
Nikkaji: J1.869.484K

物性

構造計算による物性

XLogP: 1.8
極性表面積: 63.6 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: 5
重原子数: 15
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 29 · 29-31 °C(Solv: hexane (110-54-3))
沸点: 345.7 · 345.7±25.0 °C(Predicted)
比重(密度): 1 · 1+-.0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.28 · 4.28±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger 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, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.