3′,4′,5′-트리메톡시아세토페논

3',4',5'-Trimethoxyacetophenone

HCID 14345CAS 1136-86-3

기본 정보

표준 SMILES: COc1cc(C(C)=O)cc(OC)c1OC
InChIKey: VUGQIIQFXCXZJU-UHFFFAOYSA-N
분자식: C11H14O4
평균 분자량: 210.23 g/mol
단동위원소 질량: 210.08920893

개요

3,4,5-trimethoxyacetophenone is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a member of acetophenones and a member of methoxybenzenes. It is functionally related to an acetophenone.

이름 및 식별자

우선 이름: 3',4',5'-Trimethoxyacetophenone
IUPAC: 1-(3,4,5-trimethoxyphenyl)ethanone
현지명: 3′,4′,5′-트리메톡시아세토페논
영어명: 3',4',5'-Trimethoxyacetophenone
분자식: C11H14O4
분자량: 210.23

이름 및 동의어

3',4',5'-Trimethoxyacetophenone1136-86-31-(3,4,5-TRIMETHOXYPHENYL)ETHANONEEthanone, 1-(3,4,5-trimethoxyphenyl)-NSC-3009935KU75558GDTXSID30150481RefChem:90207DTXCID60729723',4',5'-TMA214-501-93,4,5-Trimethoxyacetophenone

이름 더 보기

3′,4′,5′-트리메톡시아세토페논3',4',5'-트라이메톡시아세토펜온3',4',5'-트리메톡시아세토펜온AKOS 217-164-(438-Butyl)phenolLABOTEST-BB LT002331923,4,5-'Trimethoxyacetophenone98%Acetophenone, 3',4',5'-trimethoxy3',4',5'-Trimethoxyacetophenone 98%3',4',5'-Trimethoxyacetophenone,99+%

1-(3,4,5-trimethoxyphenyl)ethan-1-oneMFCD000087383'4'5'-trimethoxyacetophenone(3,4,5-Trimethoxy)acetophenoneEINECS 214-501-9NSC 30099ZINC00057170bmse010088

데이터베이스 식별자

CAS: 1136-86-3
PubChem CID: 14345
DTXSID: DTXSID30150481
ChEMBL: CHEMBL5280750
ChEBI: CHEBI:86547
UNII: 35KU75558G
EC Number: 214-501-9
Nikkaji: J150.377D

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 44.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 203

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 78 · 78-80 °C(lit.)
끓는 점: 173 · 173-174 °C10 mm Hg(lit.)
밀도: 1.1922 · 1.1922 (rough estimate)
굴절률: 1.5075 · 1.5075 (estimate)
인화점: 173 · 173-174°C/10mm
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
수용성: 물에 약간 용해됩니다.
BRN: 1463133 · 1463133
InChI: InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
InChIKey: VUGQIIQFXCXZJU-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(OC)=C(OC)C(OC)=C1)C
NIST: 1 · Ethanone, 1-(3,4,5-trimethoxyphenyl)-(1136-86-3)

화학적 성질

white to yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationEthanone, 1-(3,4,5-trimethoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 2914390090
risk_code: 34
hazard_code: C
safety_code: 22-24/25-45-36/37/39-27-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3',4',5'-Trimethoxyacetophenone is used in agrochemical, pharmaceutical and dyestuff field .

제조 방법

Obtained by treatment of a mixture of methyl 3,4,5-trimethoxybenzoate (m.p. 82°) and ethyl acetate with sodium on a water boiler for 8 h, then with 25% sulfuric acid.