Methyl 3,4-Dihydroxybenzoate

HCID 287064CAS 2150-43-8
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기본 정보

표준 SMILES
COC(=O)c1ccc(O)c(O)c1
InChIKey
CUFLZUDASVUNOE-UHFFFAOYSA-N
분자식
C8H8O4
평균 분자량
168.15 g/mol
단동위원소 질량
168.04225874

개요

Methyl 3,4-dihydroxybenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It is functionally related to a 3,4-dihydroxybenzoic acid.

이름 및 식별자

우선 이름
Methyl 3,4-Dihydroxybenzoate
IUPAC
methyl 3,4-dihydroxybenzoate
영어명
Methyl 3,4-dihydroxybenzoate
분자식
C8H8O4
분자량
168.15

이름 및 동의어

Methyl 3,4-dihydroxybenzoate2150-43-8Methyl protocatechuate3,4-Dihydroxybenzoic acid methyl esterProtocatechuic acid, methyl esterBenzoic acid, 3,4-dihydroxy-, methyl esterNSC-146458G72J90268XCHEBI:132366DTXSID20301804MDHB compoundRefChem:45424
이름 더 보기
NSC 146458RARECHEM AL BF 0069Methyl 3,4-dihydroxyProtocatechuic acid methyl3,4-Dihydroxy MetDyl Benzoate3,4-dihydroxy-2-methylbenzoateMethyl3,4-Dihydroxybenzoate>
DTXCID70252938677-539-9Protocatechuic Acid Methyl EsterMFCD00016437methyl 3,4-bis(oxidanyl)benzoateCHEMBL486027Methyl3,4-Dihydroxybenzoate3,4-dihydroxy-benzoic acid methyl ester

데이터베이스 식별자

CAS
2150-43-8
PubChem CID
287064
DTXSID
DTXSID20301804
ChEMBL
CHEMBL486027
ChEBI
CHEBI:132366
UNII
G72J90268X
EC Number
677-539-9
Nikkaji
J45.023E

물성

구조 계산 물성

XLogP
1.5
극성 표면적
66.8 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
12

물리화학적 성질

녹는점
134 · 134-135°C
끓는 점
120 · 120-180 °C(Press: 1.5 Torr)
밀도
1.354 · 1.354±0.06 g/cm3(Predicted)
저장 조건
Inert atmosphere,Room Temperature
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

안전 데이터

HS 번호
29182900
risk_code
36/37/38
safety_code
26-36-37

화학 및 산업

응용 분야

용도The methyl ester of 3,4-Dihydroxybenzoic Acid (D451680) with antioxidant properties.

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

추가 설명

정의ChEBI: A methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol.

관련 반응

23건
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