메틸3-히드록시-4-메톡시벤조에이트

Methyl 3-hydroxy-4-methoxybenzoate

HCID 4056967CAS 6702-50-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(OC)c(O)c1
InChIKey: QXOXUEFXRSIYSW-UHFFFAOYSA-N
분자식: C9H10O4
평균 분자량: 182.17 g/mol
단동위원소 질량: 182.0579088

이름 및 식별자

우선 이름: Methyl 3-hydroxy-4-methoxybenzoate
IUPAC: methyl 3-hydroxy-4-methoxybenzoate
현지명: 메틸3-히드록시-4-메톡시벤조에이트
영어명: Methyl 3-hydroxy-4-methoxybenzoate
분자식: C9H10O4
분자량: 182.17

이름 및 동의어

Methyl 3-hydroxy-4-methoxybenzoate6702-50-7DTXSID70398845RefChem:815500DTXCID00349704627-549-4Methyl isovanillateMethyl 3-hydroxy-4-methoxybenzenecarboxylate3-hydroxy-4-methoxybenzoic acid methyl esterMFCD01321262Methyl-3-hydroxy-4-methoxybenzoateMethyl 3-hydroxy-4-methoxy-benzoate

이름 더 보기

메틸3-히드록시-4-메톡시벤조에이트RARECHEM AL BF 0068Methyl 3-hydroxy-4-mMethylIsovanillate>3-hydroxy-4-methoxybenzoateMethyl 3-hydroxy-4-methoxylbenzoateMethyl 3-hydroxy-4-methoxybenzoate,98%Methyl 3-hydroxy-4-methoxybenzoate 98%

Isovanillic Acid Methyl EsterBenzoic acid, 3-hydroxy-4-methoxy-, methyl esterisovamllic acid methyl esterSCHEMBL57367orb1680232CHEMBL2252125SCHEMBL29497236ALBB-013961

데이터베이스 식별자

CAS: 6702-50-7
PubChem CID: 4056967
DTXSID: DTXSID70398845
ChEMBL: CHEMBL2252125
EC Number: 627-549-4
Nikkaji: J504.777C

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 180

물리화학적 성질

녹는점: 64 · 64-67 °C (lit.)
끓는 점: 102 °C · 102 °C(Press: 0.1 Torr)
밀도: 1.216 · 1.216±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 9.15 · 9.15±0.10(Predicted)
색상: 밝은 노란색에서 갈색까지
InChI: InChI=1S/C9H10O4/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5,10H,1-2H3
InChIKey: QXOXUEFXRSIYSW-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(OC)C(O)=C1
LogP: 1.75 · 1.750 (est)

화학적 성질

Off-white to beige crystalline powder

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29189990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methyl 3-hydroxy-4-methoxybenzoate may be used as starting reagent in the novel synthesis of gefitinib. Synthesis involves the alkylation of starting material, followed by nitration, reduction, cyclization, chlorination and two successive amination reactions. It may be used as starting reagent in the synthesis of methyl 5-(benzo[d][1,3]dioxol-5-yl)-4-methoxy-2-nitrobenzoate.