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기본 정보
- CAS
10538-51-9- 표준 SMILES
COc1ccc(OC)c(/C=C/C(=O)O)c1- InChIKey
JPQWWJZORKTMIZ-ZZXKWVIFSA-N- 분자식
- C11H12O4
- 평균 분자량
- 208.21 g/mol
- 단동위원소 질량
- 208.07355886
개요
2,5-Dimethoxycinnamic acid is a hydroxycinnamic acid.
이름 및 식별자
- 우선 이름
- 2',5'-Dimethoxycinnamic acid
- IUPAC
- (E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
- 영어명
- 2,5-Dimethoxycinnamic acid
- 분자식
- C11H12O4
- 분자량
- 208.21
이름 및 동의어
2',5'-Dimethoxycinnamic acidEINECS 234-114-9RefChem:439471234-114-92,5-Dimethoxycinnamic acid10538-51-93-(2,5-Dimethoxyphenyl)acrylic acid38489-74-6(E)-3-(2,5-Dimethoxyphenyl)acrylic acid(2E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid(E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid2,5-Dimethoxycinnamic acid, predominantly trans
이름 더 보기
AKOS BBS-00007757TIMTEC-BB SBB000471RARECHEM BK HC T324OTAVA-BB BB01097707742,5-Dimethoxycynnamic acid2,5-DimethoxycinnamicAcid>2,5-DIMETHOXYCINNAMIC ACID 99%TRANS-2,5-DIMETHOXYCINNAMIC ACID
(2E)-3-(2,5-dimethoxyphenyl)acrylic acid161282-95-7MFCD000043782-Propenoic acid, 3-(2,5-dimethoxyphenyl)-, (2E)-3-(1,4-dimethoxybenzen-2-yl)prop-2E-enoic acidBRD-K27830747-001-01-0(2E)-3-(2,5-Dimethoxyphenyl)-2-propenoic acidAMY3766
데이터베이스 식별자
- CAS
10538-51-9、38489-74-6- PubChem CID
- 697594
물성
구조 계산 물성보충 중
- XLogP
- 1.8
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 237
물리화학적 성질
- 녹는점
- 147 · 147-150°C
- 끓는 점
- 267.4 °C · 267.4°C (rough estimate)
- 밀도
- 1.0627 · 1.0627 (rough estimate)
- 굴절률
- 1.4389 · 1.4389 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 4.4 · 4.40±0.10(Predicted)
- 색상
- Light orange to Yellow to Green
- InChI
- InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)
- InChIKey
- JPQWWJZORKTMIZ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C=CC1=CC(OC)=CC=C1OC
화학적 성질
yellow powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 5 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
- HS 번호
- 29189900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39-37
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도2,5-Dimethoxycinnamic acid can be used as a pharmaceutical intermediate, and can be used in the synthesis of vasodilators such as cinnepazide.
일반 설명2,5-Dimethoxycinnamic acid forms 1:1 molecular complex with 3,5-dinitrocinnamic acid.
제조 방법
Synthesis of 2,5-dimethoxycinnamic acid: 2,5-dimethoxybenzaldehyde, malonic acid and pyridine were added to 100ml three necks, piperidine was added at 90°C, refluxed for 2h, cooled to room temperature, and added 3mol/L hydrochloric acid, resulting in a large amount of white precipitate, suction filtration, the filter cake is washed with water, reconstituted with ethanol, after drying, 2,5-dimethoxycinnamic acid was obtained as pale yellow needle crystals.
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