4-ベンジルオキシ-3-メトキシフェニル酢酸

4-Benzyloxy-3-methoxyphenylacetic Acid

HCID 297964CAS 29973-91-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(CC(=O)O)ccc1OCc1ccccc1
InChIKey: AYCIHUSEBJLTBF-UHFFFAOYSA-N
分子式: C16H16O4
平均分子量: 272.29 g/mol
単同位体質量: 272.10485899

名称と識別子

優先名称: 4-Benzyloxy-3-methoxyphenylacetic Acid
IUPAC: 2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid
現地名: 4-ベンジルオキシ-3-メトキシフェニル酢酸
英語名: 4-Benzyloxy-3-methoxyphenylacetic acid
分子式: C16H16O4
分子量: 272.3

名称と別名

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

名称をさらに表示

4-ベンジルオキシ-3-メトキシフェニル酢酸3-メトキシ-4-(フェニルメトキシ)ベンゼン酢酸2-[4-(ベンジルオキシ)-3-メトキシフェニル]酢酸NSC 169521RARECHEM AL BO 1518

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.6
極性表面積: 55.8 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: 6
重原子数: 20
形式電荷: 0
複雑度: 299

実験および物理化学的性質

LogP2.59

物理化学的性質

融点: 100 · 100-102 °C (lit.)
沸点: 440.1 · 440.1±35.0 °C(Predicted)
比重(密度): 1 · 1+-.0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.33 · 4.33±0.10(Predicted)
外見: powder to crystal
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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

安全データ

wgk: 3
hs_code: 2918999090
risk_code: 36/37/38-41-37/38-22
hazard_code: Xi,Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Benzyloxy-3-methoxyphenylacetic acid may be used as one of the reactant in the synthesis of 1,2-bis(4-benzyloxy-3-methoxyphenyl)-3-hydroxy-propionic acid.

一般的な説明4-Benzyloxy-3-methoxyphenylacetic acid is an aromatic phenyl acetic acid. It has been synthesized by the benzylation of 4-hydroxy-3-methoxyphenylacetic acid.