메틸3,5-디히드록시페닐아세테이트

Methyl 3,5-dihydroxyphenylacetate

HCID 579787CAS 4724-10-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)Cc1cc(O)cc(O)c1
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
분자식: C9H10O4
평균 분자량: 182.17 g/mol
단동위원소 질량: 182.0579088

이름 및 식별자

우선 이름: Methyl 3,5-dihydroxyphenylacetate
IUPAC: methyl 2-(3,5-dihydroxyphenyl)acetate
현지명: 메틸3,5-디히드록시페닐아세테이트
영어명: Methyl 3,5-dihydroxyphenylacetate
분자식: C9H10O4
분자량: 182.17

이름 및 동의어

Methyl 3,5-dihydroxyphenylacetate4724-10-1DTXSID20342212RefChem:814675DTXCID40293292627-596-0methyl 2-(3,5-dihydroxyphenyl)acetateMethyl (3,5-dihydroxyphenyl)acetateMFCD00091620Methyl 2-(3,5-Dihydroxyphenyl)ethanoate3,5-dihydroxyphenylacetic acid methyl estermethyl(3,5-dihydroxyphenyl)acetate

이름 더 보기

메틸3,5-디히드록시페닐아세테이트Methyl 3,5-dihyroxyphenylacetateMethyl 3,5-dihydroxyphenylacetate 97%3,5-Dihdyroxyphenylacetic acid methyl ester

Methyl 3,5-dihydroxyphenylacetate, 97%methyl[3,5-dihydroxyphenyl]acetatebenzeneacetic acid, 3,5-dihydroxy-, methyl esterMethyl (3,5-dihydroxyphenyl)acetate #3,5-dihydroxyphenyl acetic acid methyl estermethyl [3,5-dihydroxyphenyl]acetateXQI3,5-Dihydroxyphenylacetic acid, methyl ester

데이터베이스 식별자

CAS: 4724-10-1
PubChem CID: 579787
DTXSID: DTXSID20342212
ChEMBL: CHEMBL540934
EC Number: 627-596-0
Nikkaji: J1.283.887E

물성

구조 계산 물성

XLogP: 1
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 170

물리화학적 성질

녹는점: 109 · 109-112 °C (lit.)
끓는 점: 333.3 · 333.3±11.0 °C(Predicted)
밀도: 1.309 · 1.309±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 9.13 · 9.13±0.11(Predicted)
InChI: 1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
SMILES: COC(=O)Cc1cc(O)cc(O)c1

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 39 reports by companies from 2 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
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Methyl (3,5-Dihydroxyphenyl)acetate is a reagent in the synthesis of the fungal metabolites cytosporones A, C, J, K, and N .

일반 설명Methyl 3,5-dihydroxyphenylacetate is a phenylacetic acid derivative. It is a known metabolite of Curvularia Siddiqui. It has been extracted from the culture mycelia of Curvularia lunata supported on culture medium (consisting of yeast, malt extract and glucose).