4-苄氧基-3-甲氧基苯乙酸

4-Benzyloxy-3-methoxyphenylacetic Acid

HCID 297964CAS 29973-91-9

子结构检索查找相似结构

基本信息

标准SMILES: COc1cc(CC(=O)O)ccc1OCc1ccccc1
InChIKey: AYCIHUSEBJLTBF-UHFFFAOYSA-N
分子式: C16H16O4
平均分子量: 272.29 g/mol
单同位素质量: 272.10485899

名称与标识

首选名称: 4-Benzyloxy-3-methoxyphenylacetic Acid
IUPAC: 2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid
中文名: 4-苄氧基-3-甲氧基苯乙酸
英文名: 4-Benzyloxy-3-methoxyphenylacetic acid
分子式: C16H16O4
分子量: 272.3

名称与别名

4-Benzyloxy-3-methoxyphenylacetic acidDTXSID20305165RefChem:518526DTXCID30256295688-822-129973-91-92-(4-(benzyloxy)-3-methoxyphenyl)acetic acid2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid2-[4-(benzyloxy)-3-methoxyphenyl]acetic acid[4-(benzyloxy)-3-methoxyphenyl]acetic acidMFCD00185562(4-benzyloxy-3-methoxy-phenyl)-acetic acid

展开更多名称

4-苄氧基-3-甲氧基苯乙酸4-苄氧基-3-甲氧苯基乙酸4-苄氧基-3-甲氧基苯基乙酸2-(4-(苄氧基)-3-甲氧基苯基)乙酸NSC 169521RARECHEM AL BO 1518

3-Methoxy-4-benzyloxphenylacetic Acid; NSC 169521Benzeneacetic acid, 3-methoxy-4-(phenylmethoxy)-NSC169521Maybridge3_000484Oprea1_036792MLS000849836SCHEMBL1114985CHEMBL1715051

数据库标识

CAS: 29973-91-9
PubChem CID: 297964
DTXSID: DTXSID20305165
ChEMBL: CHEMBL1715051
EC Number: 688-822-1
Nikkaji: J1.583.895G

性质

结构计算性质

XLogP: 2.6
极性表面积: 55.8 Å²
氢键供体: 1
氢键受体: 4
可旋转键: 6
重原子: 20
形式电荷: 0
复杂度: 299

实验与物化性质

LogP2.59

物理化学性质

熔点: 100 · 100-102 °C (lit.)
沸点: 440.1 · 440.1±35.0 °C(Predicted)
密度: 1 · 1+-.0.06 g/cm3(Predicted)
形态: powder to crystal
酸度系数(pKa): 4.33 · 4.33±0.10(Predicted)
颜色: White to Light yellow
InChI: 1S/C16H16O4/c1-19-15-9-13(10-16(17)18)7-8-14(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18)
InChIKey: AYCIHUSEBJLTBF-UHFFFAOYSA-N
SMILES: COc1cc(CC(O)=O)ccc1OCc2ccccc2

安全与法规

GHS分类

GHS Classification · 4 条

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.