Methyl 3,5-Dihydroxybenzoate
기본 정보
- CAS
2150-44-9- 표준 SMILES
COC(=O)c1cc(O)cc(O)c1- InChIKey
RNVFYQUEEMZKLR-UHFFFAOYSA-N- 분자식
- C8H8O4
- 평균 분자량
- 168.15 g/mol
- 단동위원소 질량
- 168.04225874
개요
Methyl 3,5-dihydroxybenzoate has been reported in Viburnum cylindricum with data available.
이름 및 식별자
- 우선 이름
- Methyl 3,5-Dihydroxybenzoate
- IUPAC
- methyl 3,5-dihydroxybenzoate
- 영어명
- Methyl 3,5-dihydroxybenzoate
- 분자식
- C8H8O4
- 분자량
- 168.15
이름 및 동의어
Methyl 3,5-dihydroxybenzoate3,5-Dihydroxybenzoic acid methyl esterBenzoic acid, 3,5-dihydroxy-, methyl esterMethyl 3,5-hydroxybenzoate41U1BRD8AXNSC-61082UNII-41U1BRD8AXDTXSID6062208EINECS 218-426-23,5-dihydroxy-benzoic acid methyl ester5-Dihydroxybenzoate5-Dihydroxybenzoic acid
이름 더 보기
AKOS 227-38Myvaplex 600RARECHEM AL BF 0252METHYL-A-RESORCYLATE3,5-dihydroxybenzoateMethyl 3,5-dihydroxybenMethyl alpha-resorcylateα-Resorcylic acid methyl3,5-Dihydroxy Methyl Benzoate
RefChem:157406DTXCID4036487methyl 3,5-dihydroxybenzoic acidMethyl 3RNVFYQUEEMZKLR-UHFFFAOYSA-N2150-44-9MFCD00002289methyl3,5-dihydroxybenzoate
데이터베이스 식별자
- CAS
2150-44-9- PubChem CID
- 75076
- DTXSID
DTXSID6062208- ChEMBL
CHEMBL486218- UNII
- 41U1BRD8AX
- EC Number
- 218-426-2
- Nikkaji
- J33.499E
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
- 형식 전하
- 0
- 복잡도
- 158
물리화학적 성질
- 녹는점
- 167 · 167-170 °C (lit.)
- 끓는 점
- 257.07 °C · 257.07°C (rough estimate)
- 밀도
- 1.3037 · 1.3037 (rough estimate)
- 굴절률
- 1.509 · 1.5090 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 아세톤(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 미세 결정성 분말
- 산도 계수 (pKa)
- 8.63 · 8.63±0.10(Predicted)
- 색상
- 약간 노란색~베이지색
- 수용성
- 물에 약간 용해됩니다.
- BRN
- 2091651 · 2091651
- InChI
- InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3
- InChIKey
- RNVFYQUEEMZKLR-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC(O)=CC(O)=C1
- EPA
- 3 · Benzoic acid, 3,5-dihydroxy-, methyl ester (2150-44-9)
화학적 성질
slightly yellow to beige fine crystalline powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 3,5-dihydroxy-, methyl ester
Benzoic acid, 3,5-dihydroxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29182900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 3,5-dihydroxy-, methyl ester: ACTIVE
응용 분야
용도Methyl 3,5-dihydroxybenzoate was used in the synthesis of cored dendrimers. It was also used in the preparation of bis(5-carbomethoxy-1,3-phenylene)-32-crown-10, a semi-rigid 32-membered ring diester crown ether.
일반 설명Ribonucleotide reductase inhibiton and antiumor activity of methyl 3,5-dihydroxybenzoate has been studied.
상·하류 제품 정보
상류 원료
하류 제품
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