3,5-디벤질록시벤조산

3,5-Bis(phenylmethoxy)benzoic acid

HCID 99307

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 28917-43-3
표준 SMILES: O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: DHQIBPUGSWVDOH-UHFFFAOYSA-N
분자식: C21H18O4
평균 분자량: 334.4 g/mol
단동위원소 질량: 334.12050905

이름 및 식별자

우선 이름: 3,5-Bis(phenylmethoxy)benzoic acid
IUPAC: 3,5-bis(phenylmethoxy)benzoic acid
현지명: 3,5-디벤질록시벤조산
영어명: 3,5-Dibenzyloxybenzoic acid
분자식: C21H18O4
분자량: 334.37

이름 및 동의어

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

이름 더 보기

3,5-디벤질록시벤조산RARECHEM 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-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4.4
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 25
형식 전하: 0
복잡도: 369

물리화학적 성질

녹는점: 214 °C · 214 °C
저장 조건: Sealed in dry,Room Temperature
용해도: soluble in Dimethylformamide
물리적 상태: powder to crystal
색상: 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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

HS 번호: 2918290090

화학 및 산업

응용 분야

용도3,5-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.