3',4'-Dimethoxycinnamic acid

HCID 16848CAS 2316-26-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(C=CC(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-UHFFFAOYSA-N
분자식: C11H12O4
평균 분자량: 208.21 g/mol
단동위원소 질량: 208.07355886

개요

3-(3,4-dimethoxyphenyl)prop-2-enoic acid is a hydroxycinnamic acid.

이름 및 식별자

우선 이름: 3',4'-Dimethoxycinnamic acid
IUPAC: 3-(3,4-dimethoxyphenyl)prop-2-enoic acid
영어명: 3,4-Dimethoxycinnamic acid
분자식: C11H12O4
분자량: 208.21

이름 및 동의어

2316-26-9RefChem:10653863',4'-Dimethoxycinnamic acid3-(3,4-dimethoxyphenyl)acrylic acid3-(3,4-dimethoxyphenyl)prop-2-enoic acidCaffeic acid dimethyl ether3-(3,4-dimethoxy-phenyl)-acrylic acidMethylferulic acid2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-3,4-Dimethoxy cinnamic acid3,4-Dimethoxycinnamic acid; 3,4-Dimethoxyphenyl-2-propenoic acid; (E/Z)-Caffeic acid dimethyl etherSpectrum_000356

이름 더 보기

(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid3,4-DimethoxyDIMETHYLCAFFEIC ACID3-(3,4-DIMETHOXYPHENYL)-2-PROPENOIC ACIDAURORA 2809AKOS BB/0042AKOS BBS-00000090TIMTEC-BB SBB005722

SpecPlus_000705Spectrum2_000412Spectrum3_000256Spectrum4_001551SCHEMBL81318KBioGR_002042KBioSS_000836DivK1c_006801

데이터베이스 식별자

CAS: 2316-26-9
PubChem CID: 16848
DTXSID: DTXSID10871869
ChEBI: CHEBI:193396
EC Number: 219-025-5

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 55.8 Å²
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: 181 · 181-183 °C(lit.)
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: Sealed in dry,Room Temperature
용해도: 뜨거운 메탄올에 대한 용해도, 매우 희미한 탁도. 디클로로메탄, 클로로포름에 용해됩니다.
물리적 상태: 가루
산도 계수 (pKa): 4.53 · 4.53±0.10(Predicted)
색상: 약간 노란색에서 연한 베이지색
BRN: 1533435 · 1533435
InChI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N
SMILES: C(O)(=O)C=CC1=CC=C(OC)C(OC)=C1
LogP: 2.34 · 2.340
NIST: 3 · 3,4-Dimethoxycinnamic acid(2316-26-9)

화학적 성질

Slightly yellow to light beige 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 10 reports by companies from 7 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: 26-37/39-24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3,4-Dimethoxycinnamic Acid is a Cinnamic Acid (C442030) derivative,used in the synthesis of amides and esters through coupling reactions involving carboxylic acids and amines and N-methylation of amides and O-methylation of carboxylic acids.