Methyl 3,5-Dihydroxybenzoate (HCID 75076)

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 Å²
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

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 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 · 2건

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.