4-메톡시살리실산

4-Methoxysalicylic Acid

HCID 75231CAS 2237-36-7

기본 정보

표준 SMILES: COc1ccc(C(=O)O)c(O)c1
InChIKey: MRIXVKKOHPQOFK-UHFFFAOYSA-N
분자식: C8H8O4
평균 분자량: 168.15 g/mol
단동위원소 질량: 168.04225874

개요

2-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is benzoic acid substituted by hydroxy and methoxy groups at positions 2 and 4, respectively. It has a role as a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 2-hydroxy-4-methoxybenzoate.

이름 및 식별자

우선 이름: 4-Methoxysalicylic Acid
IUPAC: 2-hydroxy-4-methoxybenzoic acid
현지명: 4-메톡시살리실산
영어명: 4-Methoxysalicylic acid
분자식: C8H8O4
분자량: 168.15

이름 및 동의어

4-Methoxysalicylic acid2-Hydroxy-4-methoxybenzoic acid2237-36-7EINECS 218-801-0DTXSID50176906NSC 94304RefChem:524846DTXCID7099397218-801-0Benzoic acid, 2-hydroxy-4-methoxy-MFCD000024502-hydroxy-4-methoxy-benzoic acid

이름 더 보기

2-히드록시-4-메톡시벤조산4-메톡시살리실산AKOS 210-044-MethoxysaLASISCHEM D133574-MethoxysalicylicRARECHEM AL BE 00384-Methoxysalicylic a4-METHOXYSALICILICACIDP-MethoxysalicylicAcid

2-Hydroxy-p-anisic Acid4-methoxy salicylic acid2-Hydroxy-4-methoxybenzoicacidOXYBENZONE_met0124-methoxy-salicylic acidDIOXYBENZONE_met015NCIOpen2_001552MLS000517276

데이터베이스 식별자

CAS: 2237-36-7
PubChem CID: 75231
DTXSID: DTXSID50176906
ChEMBL: CHEMBL507095
ChEBI: CHEBI:167809
EC Number: 218-801-0
Nikkaji: J213.133A

물성

구조 계산 물성

XLogP: 2
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 168

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section120.33 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 158 · 158-159 °C(lit.)
끓는 점: 217.07 °C · 217.07°C (rough estimate)
밀도: 1.1816 · 1.1816 (rough estimate)
굴절률: 1.4611 · 1.4611 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 3.22 · 3.22±0.10(Predicted)
색상: 미색부터 베이지까지
InChI: InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChIKey: MRIXVKKOHPQOFK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC)C=C1O
LogP: 2.24 · 2.240 (est)

화학적 성질

off-white to beige powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-37/39-36
기존화학 물질: KE-23398
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Hydroxy-4-methoxybenzoic acid (4-methoxysalicylic acid) was used in the synthesis of 1,3,4-oxadiazole derivatives.

상·하류 제품 정보

상류 원료

하류 제품

2,4-디메톡시벤조산 Benzoic acid, 4-methoxy-2-(1-methylethoxy)-, 1-methylethyl ester

공급사50 곳

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

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

科瑞迪化学400-821-5857 021-64326257 · [email protected]

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