메틸3,5-디히드록시벤조에이트

Methyl 2,6-dihydroxybenzoate

HCID 519869CAS 2150-45-0

기본 정보

표준 SMILES: COC(=O)c1c(O)cccc1O
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
분자식: C8H8O4
평균 분자량: 168.15 g/mol
단동위원소 질량: 168.04225874

개요

Methyl 2,6-dihydroxybenzoate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.

이름 및 식별자

우선 이름: Methyl 2,6-dihydroxybenzoate
IUPAC: methyl 2,6-dihydroxybenzoate
현지명: 메틸3,5-디히드록시벤조에이트
영어명: METHYL 3,5-DIHYDROXYBENZOATE
분자식: C8H8O4
분자량: 168.15

이름 및 동의어

Methyl 2,6-dihydroxybenzoate2150-45-0Benzoic acid, 2,6-dihydroxy-, methyl esterDTXSID40334174RefChem:812979DTXCID50285264624-891-62,6-Dihydroxybenzoic acid methyl esterMFCD00059619.gamma.-Resorcylic acid, methyl esterSCHEMBL1519936CHEMBL2333586

이름 더 보기

메틸3,5-디히드록시벤조에이트AKOS 227-38RARECHEM AL BF 0252METHYL-A-RESORCYLATEALPHA-RESORCYLIC ACID METMethyl2,6-Dihydroxybenzoate>DihydroxybenziocacidmethylesterMethyl 2,6-dihydroxybenzoate 97%GAMMA-RESORCYLIC ACID METHYL ESTERALPHA-RESORCYLIC ACID METHYL ESTER

AKOS015890821HY-W0011542,6-Dihydroxybenzoic acid, methyl esterD1461AMY18433Methyl2,6-dihydroxybenzoateLL97SP38ZDorb1984179

데이터베이스 식별자

CAS: 2150-45-0
PubChem CID: 519869
DTXSID: DTXSID40334174
ChEMBL: CHEMBL2333586
ChEBI: CHEBI:192874
UNII: LL97SP38ZD
EC Number: 624-891-6
Nikkaji: J125.932F

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: 158

물리화학적 성질

녹는점: 67 · 67-70 °C (lit.)
끓는 점: 253.6 · 253.6±20.0 °C(Predicted)
밀도: 1.354 · 1.354±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 아세톤(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.24 · 9.24±0.10(Predicted)
색상: 연한 갈색
InChI: InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=C(O)C=CC=C1O
LogP: 2.29 · 2.290 (est)

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 43 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: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Methyl 2,6-dihydroxybenzoate may be used for the preparation of methyl 2-hydroxy-6-methoxybenzoate and oxamyl propionic acid.

일반 설명Methyl 2,6-dihydroxybenzoate can be synthesized from 2,6-dihydroxybenzoic acid. Multiple fluorescences in methyl 2,6-dihydroxybenzoate have been investigated. Its short wavelength (387) and long wavelength (500) emissions are reported to arise from extramolecularly hydrogen-bonded and intramolecularly hydrogen-bonded species.