3,4,5-트리메톡시페닐아세트산

3,4,5-Trimethoxyphenylacetic acid

HCID 70372CAS 951-82-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(CC(=O)O)cc(OC)c1OC
InChIKey: DDSJXCGGOXKGSJ-UHFFFAOYSA-N
분자식: C11H14O5
평균 분자량: 226.23 g/mol
단동위원소 질량: 226.08412355

개요

2-(3,4,5-trimethoxyphenyl)acetic acid is a member of methoxybenzenes.

이름 및 식별자

우선 이름: 3,4,5-Trimethoxyphenylacetic acid
IUPAC: 2-(3,4,5-trimethoxyphenyl)acetic acid
현지명: 3,4,5-트리메톡시페닐아세트산
영어명: 3,4,5-Trimethoxyphenylacetic acid
분자식: C11H14O5
분자량: 226.23

이름 및 동의어

3,4,5-Trimethoxyphenylacetic acid951-82-6Benzeneacetic acid, 3,4,5-trimethoxy-K1HZ43C68YNSC-130961DTXSID60241755NSC-91017RefChem:485779DTXCID90164246213-456-22-(3,4,5-trimethoxyphenyl)acetic acid(3,4,5-trimethoxyphenyl)acetic acid

이름 더 보기

3,4,5-트라이메톡시페닐아세트산3,4,5-트리메톡시페닐아세트산3,4,5-TrimethoxyphenyLTIMTEC-BB SBB003317RARECHEM AL BO 0126LABOTEST-BB LT00454740Laudanosine intermediateTriMethoxyphenylaceticaci3,4,5-Trimethoxyphenylacetic5-TriMethoxyphenylacetic acid473,4,5-Trimethoxyacetic acid

MFCD000043363,4,5-trimethoxybenzeneacetic acidCHEBI:125676(3,4,5-Trimethoxyphenyl)-acetic Acid; 3,4,5-Trimethoxybenzeneacetic Acid; 3,4,5-Trimethoxyphenylacetic Acid; NSC 130961; NSC 91017EINECS 213-456-2NSC 130961UNII-K1HZ43C68YEpitope ID:2278947

데이터베이스 식별자

CAS: 951-82-6
PubChem CID: 70372
DTXSID: DTXSID60241755
ChEMBL: CHEMBL4438899
ChEBI: CHEBI:125676
UNII: K1HZ43C68Y
EC Number: 213-456-2
Nikkaji: J115E

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 65 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 16
형식 전하: 0
복잡도: 216

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 117 · 117-120 °C (lit.)
끓는 점: 327.83 °C · 327.83°C (rough estimate)
밀도: 1.2668 · 1.2668 (rough estimate)
굴절률: 1.514 · 1.5140 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.23 · 4.23±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 크림색으로
수용성: 녹는
BRN: 2697844 · 2697844
InChI: InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey: DDSJXCGGOXKGSJ-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC(OC)=C(OC)C(OC)=C1
NIST: 3 · 3,4,5-Trimethoxyphenylacetic acid(951-82-6)

화학적 성질

white to cream-colored 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 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzeneacetic acid, 3,4,5-trimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin irritant; [Sigma-Aldrich MSDS] See 3-Methoxyphenylacetic acid and 2-Methoxyphenylacetic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29189090
risk_code: 38-36/37/38-22
hazard_code: Xi
safety_code: 22-24/25-37/39-26
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,4,5-Trimethoxyphenylacetic Acid is a reagent in the preparation of 3-phenylcoumarins as antidepressant agents.

상·하류 제품 정보

하류 제품

공급사50 곳

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