디메틸4-하이드록시이소프탈레이트

Dimethyl 4-hydroxyisophthalate

HCID 80087

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 5985-24-0
표준 SMILES: COC(=O)c1ccc(O)c(C(=O)OC)c1
InChIKey: ALBUJVBOIXVVLS-UHFFFAOYSA-N
분자식: C10H10O5
평균 분자량: 210.18 g/mol
단동위원소 질량: 210.05282342

이름 및 식별자

우선 이름: Dimethyl 4-hydroxyisophthalate
IUPAC: dimethyl 4-hydroxybenzene-1,3-dicarboxylate
현지명: 디메틸4-하이드록시이소프탈레이트
영어명: Dimethyl 4-hydroxyisophthalate
분자식: C10H10O5
분자량: 210.18

이름 및 동의어

Dimethyl 4-hydroxyisophthalate5985-24-04-Hydroxyisophthalic acid dimethyl ester1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl esterUNII-M57C256V9R1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl esterM57C256V9RIsophthalic acid, 4-hydroxy-, dimethyl esterEINECS 227-803-0NSC 109108NSC-109108DTXSID7064075

이름 더 보기

디메틸4-하이드록시이소프탈레이트RARECHEM AL BF 0932Miconazole Impurity 8Salicylic Acid Impurity 3Methyl Salicylate Impurity ADiMethyl 4-hydroxysophthalateDimetghyl4-HydroxyisophthalateDimethyl4-Hydroxyisophthalate>Methyl salicylate Related Compound A

METHYL SALICYLATE IMPURITY E [EP IMPURITY]4-HYDROXYISOPHTHALIC ACID DIMETHYL ESTER [MI]METHYL SALICYLATE IMPURITY E (EP IMPURITY)RefChem:134215DTXCID3042718Isophthalic acid, 4-hydroxy-, dimethyl ester (8CI)227-803-04-Hydroxy-isophthalic acid dimethyl ester

데이터베이스 식별자

CAS: 5985-24-0
PubChem CID: 80087
DTXSID: DTXSID7064075
ChEBI: CHEBI:194259
UNII: M57C256V9R
EC Number: 227-803-0
Nikkaji: J223.926D

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 72.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 250

실험 및 물리화학적 성질

Kovats Retention Index1577

물리화학적 성질

녹는점: 97 °C · 97 °C
끓는 점: 305 ℃ · 305℃
밀도: 1.284 · 1.284
인화점: 117 ℃ · 117℃
저장 조건: Sealed in dry,Room Temperature
용해도: 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 8.15 · 8.15±0.18(Predicted)
색상: 흰색에서 황백색까지
주요 응용: 제약
InChI: 1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3
InChIKey: ALBUJVBOIXVVLS-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(O)c(c1)C(=O)OC
EPA: 1 · 1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester (5985-24-0)

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]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 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%)；STOT SE 3 (50%)

안전 데이터

wgk: WGK 3
tsca: TSCA listed
HS 번호: 2918230000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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, 4-hydroxy-, 1,3-dimethyl ester: INACTIVE

응용 분야

용도4-Hydroxy-isophthalic Acid Dimethyl Ester (cas# 5985-24-0) is a compound useful in organic synthesis.

상·하류 제품 정보

상류 원료

2,4-BIS(TRIFLUOROMETHYL)클로로벤젠 1-Methoxy-2,4-bis(trifluoromethyl)benzene 4-Hydroxyisophthalonitrile 4-히드록시이소프탈산 메틸알콜 4-Nitrobenzonitrile

공급사100 곳

常州帝通化工有限公司+86-0519-88298848 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

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