3,5-ジベンジルオキシ安息香酸

3,5-Bis(phenylmethoxy)benzoic acid

HCID 99307

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基本情報

CAS: 28917-43-3
標準SMILES: O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: DHQIBPUGSWVDOH-UHFFFAOYSA-N
分子式: C21H18O4
平均分子量: 334.4 g/mol
単同位体質量: 334.12050905

名称と識別子

優先名称: 3,5-Bis(phenylmethoxy)benzoic acid
IUPAC: 3,5-bis(phenylmethoxy)benzoic acid
現地名: 3,5-ジベンジルオキシ安息香酸
英語名: 3,5-Dibenzyloxybenzoic acid
分子式: C21H18O4
分子量: 334.37

名称と別名

28917-43-33,5-Bis(phenylmethoxy)benzoic acidEINECS 249-311-5DTXSID70183112NSC 210283RefChem:486535DTXCID80105603249-311-53,5-Bis(benzyloxy)benzoic acid3,5-dibenzyloxybenzoic acidBenzoic acid, 3,5-bis(phenylmethoxy)-MFCD00191341

名称をさらに表示

3,5-ジベンジルオキシ安息香酸3,5-ジ(ベンジルオキシ)安息香酸3,5-ビス(フェニルメトキシ)安息香酸3,5-ビス(ベンジルオキシ)安息香酸RARECHEM AL BE 0734TerbutalineImpurity483,5-DibenzyloxybenzoicAcid>3,5-DIBENZYLOXYBENZOIC ACID 98+%3,5-BIS(BENZYLOXY)BENZENECARBOXYLIC ACID

3,5-Dibenzyloxy benzoic acidNSC210283A819672MLS001195542TERT-BUTYL(3R)-3-AMINO-3-PHENYLPROPANOATESCHEMBL1426961CHEMBL1442749Benzoic acid, 3,5-dibenzyloxy-

データベース識別子

CAS: 28917-43-3
PubChem CID: 99307
DTXSID: DTXSID70183112
ChEMBL: CHEMBL1442749
EC Number: 249-311-5
Nikkaji: J286.482G

物性

構造計算による物性

XLogP: 4.4
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: 7
重原子数: 25
形式電荷: 0
複雑度: 369

物理化学的性質

融点: 214 °C · 214 °C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Dimethylformamide
外見: powder to crystal
色: White to Orange to Green
InChI: InChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)
InChIKey: DHQIBPUGSWVDOH-UHFFFAOYSA-N
SMILES: C1(OCC2=CC=CC=C2)C=C(C=C(OCC2C=CC=CC=2)C=1)C(=O)O
CAS データベース: 28917 · 28917-43-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

安全データ

hs_code: 2918290090

化学と産業

応用分野

使用3,5-Dibenzyloxybenzoic Acid is a reagent used to synthesize (hydroxyphenyl)pyrrolidinylquinolinone as anticancer lead. It is also used to prepare Epi-gallocatechin gallate (EGCG) analogs for treating cancer.