3-하이드록시프탈릭 무수물

3-Hydroxyphthalic anhydride

HCID 96580CAS 37418-88-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1OC(=O)c2c(O)cccc21
InChIKey: CCTOEAMRIIXGDJ-UHFFFAOYSA-N
분자식: C8H4O4
평균 분자량: 164.11 g/mol
단동위원소 질량: 164.0109586

이름 및 식별자

우선 이름: 3-Hydroxyphthalic anhydride
IUPAC: 4-hydroxy-2-benzofuran-1,3-dione
현지명: 3-하이드록시프탈릭 무수물
영어명: 3-Hydroxyphthalic anhydride
분자식: C8H4O4
분자량: 164.12

이름 및 동의어

3-Hydroxyphthalic anhydride37418-88-53-Hydroxyphthalic acid anhydride1,3-Isobenzofurandione, 4-hydroxy-Phthalic anhydride, 3-hydroxy-RT7FSX9YBDNSC-80858DTXSID101908603-HP anhydrideRefChem:94382DTXCID501133514-hydroxyisobenzofuran-1,3-dione

이름 더 보기

3-하이드록시프탈릭무수물3-하이드록시프탈산무수물Nsc 80858Brn 01357833-HydroxyphthaL3-hydroxy-phthalicanhydrid3-hydroxyphtalic anhydride4-hydroxy-3-isobenzofurandione

4-hydroxy-2-benzofuran-1,3-dione4-hydroxy-1,3-dihydro-2-benzofuran-1,3-dioneMFCD000115574-HYDROXY-1,3-ISOBENZOFURANDIONE4-Hydroxy-isobenzofuran-1,3-dione3-Hydroxyphthalic anhydride treated .beta.-lactoglobulin from bovine wheyhydroxyphthalic anhydrideUNII-RT7FSX9YBD

데이터베이스 식별자

CAS: 37418-88-5
PubChem CID: 96580
DTXSID: DTXSID10190860
ChEMBL: CHEMBL2057864
UNII: RT7FSX9YBD
EC Number: 626-257-4
Nikkaji: J50.510B

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 235

물리화학적 성질

녹는점: 199 · 199-202 °C (lit.)
끓는 점: 365.4 · 365.4±25.0 °C(Predicted)
밀도: 1.624 · 1.624±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 아세토니트릴(약간), DMSO(약간)에 용해됨
산도 계수 (pKa): 6.25 · 6.25±0.20(Predicted)
물리적 상태: 가루
색상: 흰색에서 베이지색
BRN: 135783 · 135783
안정성: 흡습성
InChI: InChI=1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H
InChIKey: CCTOEAMRIIXGDJ-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C(O)=CC=C2)C(=O)O1

화학적 성질

Beige powder

안전 및 규제

안전 데이터

wgk: 3
rtecs: TI3300000
독성: mouse,LD50,intravenous,75mg/kg (75mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08845,
HS 번호: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 21
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요3-Hydroxyphthalic anhydride: a valuable raw material for chemical industry and pharmaceutical research.Phthalic anhydride derivatives have been applied as plasticizers and heat-resistant polymers in the chemical industry. One of its derivatives is the 3-hydroxyphthalic anhydride (3-HPA), which exhibits a hydroxyl group substituent in position 3. 3-Hydroxyphthalic anhydride can be used as raw material for heat-resistant resins such as epoxy resins, polyesters, polyimides, etc., or as raw material for physiologically active substances such as medicines and pesticides. It has been shown that 3-HPA can serve as a raw material to obtain drugs with potential applications, such as anticancer, antimicrobial and in treating diabetes, herpes, and HIV[1].

용도3-Hydroxyphthalic Anhydride is used to synthesize 3-Hydroxyphthalic Anhydride-modified human serum albumin whichhas high potency as a microbicide for prevention of the sexual transmission of HIV. It is also used as a reagent in organicsynthesis of other compounds including that of inhibitors of NF-κB derived from thalidomide.