에틸 3,5-디하이드록시벤조에이트

Benzoic acid, 3,5-dihydroxy-, ethyl ester

HCID 20098CAS 4142-98-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1cc(O)cc(O)c1
InChIKey: APHYVLPIZUVDTK-UHFFFAOYSA-N
분자식: C9H10O4
평균 분자량: 182.17 g/mol
단동위원소 질량: 182.0579088

개요

See also: 3,5Ddihydroxybenzoic acid ethyl ester hemihydrate (annotation moved to).

이름 및 식별자

우선 이름: Benzoic acid, 3,5-dihydroxy-, ethyl ester
IUPAC: ethyl 3,5-dihydroxybenzoate
현지명: 에틸 3,5-디하이드록시벤조에이트
영어명: Ethyl 3,5-dihydroxybenzoate
분자식: C9H10O4
분자량: 182.17

이름 및 동의어

Benzoic acid, 3,5-dihydroxy-, ethyl esterRefChem:565734Ethyl 3,5-dihydroxybenzoate4142-98-73,5-dihydroxybenzoic acid ethyl esterMFCD00020122CHEMBL448695Ethyl 35-dihydroxybenzoateethyl-3,5-dihydroxybenzoateSCHEMBL39026ethyl 3,5-dihydroxy benzoateEthyl-3,5-dihydroxy-benzoate

이름 더 보기

에틸3,5-디하이드록시벤조에이트RARECHEM AL BI 0252ethyl3,5-dihydroxybenzoatehemihydrateETHYL 3,5-DIHYDROXYBENZOATE, 10 mM in DMSOalpha-resorcylicacid,ethylester,hemihydrate3,5-dihydroxybenzoicacidethylesterhemihydrate3,5-dihydroxy-Benzoic acid ethyl ester (9CI ACI)benzoicacid,3,5-dihydroxy-,ethylester,hemihydrate

orb1218050orb1297032ethyl 3,5-bis(oxidanyl)benzoateDTXSID10961673APHYVLPIZUVDTK-UHFFFAOYSA-NETHYL3,5-DIHYDROXYBENZOATEalpha-Resorcylic acid, Ethyl esterEthyl 3,5-dihydroxybenzoate, 97%

데이터베이스 식별자

CAS: 4142-98-7
PubChem CID: 20098
DTXSID: DTXSID10961673
ChEMBL: CHEMBL448695
Nikkaji: J821.627D

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 170

물리화학적 성질

녹는점: 127 · 127-130 °C(lit.)
끓는 점: 356.2 · 356.2±12.0 °C(Predicted)
밀도: 1.294 · 1.294±0.06 g/cm3(Predicted)
저장 조건: 4 °C, · 4°C, stored under nitrogen
물리적 상태: Solid
산도 계수 (pKa): 8.68 · 8.68±0.10(Predicted)
색상: White to off-white
InChI: 1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3
InChIKey: APHYVLPIZUVDTK-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cc(O)cc(O)c1

안전 및 규제

안전 데이터

wgk: 3
rtecs: DG8576840
HS 번호: 2918290090
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Ethyl 3,5-dihydroxybenzoate may be used as a starting reagent in the synthesis of ethyl 3,5-bis(ω-hydroxyoligo(ethyleneoxy))benzoates and p-alkoxycarbonylated palladium bis(phosphinite) PCP pincer complexes.

일반 설명Ethyl 3,5-dihydroxybenzoate is a dihydroxybenzoic ester. It can be synthesized from 3,5-dihydroxybenzoic acid by esterification process with absolute ethanol.