5-히드록시이소프탈산

5-Hydroxyisophthalic acid

HCID 69257

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 618-83-7
표준 SMILES: O=C(O)c1cc(O)cc(C(=O)O)c1
InChIKey: QNVNLUSHGRBCLO-UHFFFAOYSA-N
분자식: C8H6O5
평균 분자량: 182.13 g/mol
단동위원소 질량: 182.02152329

개요

5-Hydroxyisophthalic acid is a 2-hydroxyisophthalic acid.

이름 및 식별자

우선 이름: 5-Hydroxyisophthalic acid
IUPAC: 5-hydroxybenzene-1,3-dicarboxylic acid
현지명: 5-히드록시이소프탈산
영어명: 5-Hydroxyisophthalic acid
분자식: C8H6O5
분자량: 182.13

이름 및 동의어

5-Hydroxyisophthalic acid618-83-75-hydroxybenzene-1,3-dicarboxylic acidIsophthalic acid, 5-hydroxy-5-Hydroxy-1,3-benzenedicarboxylic acid3,5-dicarboxyphenol95UD7B188KNSC-302088RefChem:536243210-565-75-Oxyisophthalic acid5-Hydoxyisophthalic acid

이름 더 보기

5-하이드록시아이소프탈릭산5-하이드록시아이소프탈산5-히드록시이소프탈산OHIPA5-HydroxyisophthaL5-Hydroxy Isophthalate5-hydroxy-isophthalicaci5-HYDROXYISOPTHALIC ACIDHYDROXYISOPHTHALIC-5 ACID5-Hydroxy-m-phthalic acid

1,3-Benzenedicarboxylic acid, 5-hydroxy-5-Hydroxyisosphthalic acid5-HIPAMFCD00002515EINECS 210-565-7NSC 302088QNVNLUSHGRBCLO-UHFFFAOYSA-EC 210-565-7

데이터베이스 식별자

CAS: 618-83-7
PubChem CID: 69257
DTXSID: DTXSID1060687
ChEBI: CHEBI:229984
UNII: 95UD7B188K
EC Number: 210-565-7
Nikkaji: J38.927G

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 94.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 203

물리화학적 성질

녹는점: 298 · 298-302 °C (lit.)
끓는 점: 235.5 °C · 235.5°C (rough estimate)
밀도: 1.3293 · 1.3293 (rough estimate)
증기압: 0 Pa · 0Pa at 25℃
굴절률: 1.433 · 1.4330 (estimate)
저장 조건: 30 °C · Store below +30°C.
용해도: 0.6 g/L · 0.6g/L
물리적 상태: 가루
산도 계수 (pKa): 3.41 · 3.41±0.10(Predicted)
색상: 흰색에서 약간 노란색
수소이온지수(pH): 7 · <7 (H2O, 20℃)
수용성: 0.6 g/L · 0.6g/L(15℃)
BRN: 2693561 · 2693561
InChI: 1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
InChIKey: QNVNLUSHGRBCLO-UHFFFAOYSA-N
EPA: 5 · 5-Hydoxyisophthalic acid (618-83-7)

화학적 성질

white to slightly yellow powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 3.7% (2 of 54) of reports.

Warning

H315 (94.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationREACH registered substance: 5-hydroxyisophthalic acid (EC: 210-565-7)

Hazard Classes and CategoriesSkin Irrit. 2 (94.4%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: CZ4280000
HS 번호: 29182990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25-36
기존화학 물질: KE-20592
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-hydroxy-: ACTIVE

응용 분야

일반 설명The hydrothermal reaction of 5-hydroxyisophthalic acid, Co(II)/Cu(II) and dipyridophenazine, that forms two 3D chiral coordination polymers, was studied.