O-Coumaric Acid

HCID 637540CAS 583-17-5
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기본 정보

표준 SMILES
O=C(O)/C=C/c1ccccc1O
InChIKey
PMOWTIHVNWZYFI-AATRIKPKSA-N
분자식
C9H8O3
평균 분자량
164.16 g/mol
단동위원소 질량
164.04734412

개요

2-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 2-coumarate.

이름 및 식별자

우선 이름
O-Coumaric Acid
IUPAC
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid
영어명
2-HYDROXYCINNAMIC ACID
분자식
C9H8O3
분자량
164.16

이름 및 동의어

2-Hydroxycinnamic acido-Coumaric acid583-17-53-(2-hydroxyphenyl)acrylic acid(E)-3-(2-hydroxyphenyl)prop-2-enoic acid(E)-2-hydroxycinnamic acid2-Propenoic acid, 3-(2-hydroxyphenyl)-2S0H1PX3LMRefChem:25837209-500-5614-60-8trans-2-Hydroxycinnamic acid
이름 더 보기
2-hydroxycinnamic acid, predominantly transO-HYDROXYCINNAMIC ACIDO-CUMARIC ACIDCOUMARIC ACID,2-2-HydroxyzimtsureORTHO-COUMARICACIDCoumaric Acid2-(P)
trans-o-Coumaric acid2-Coumaric acidtrans-o-Hydroxycinnamic acid2-Coumarate2-Hydroxycinnamate(E)-o-Hydroxycinnamic acid(2E)-3-(2-hydroxyphenyl)prop-2-enoic acidtrans-2-Hydroxycinnamate

데이터베이스 식별자

CAS
583-17-5、614-60-8
PubChem CID
637540
DTXSID
DTXSID10883240
ChEMBL
CHEMBL52564
ChEBI
CHEBI:18176
UNII
23AU5FZB9C
EC Number
209-500-5、210-386-4
Nikkaji
J55.415D、J7.442J

물성

구조 계산 물성

XLogP
1.5
극성 표면적
57.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
12

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCrystal structure
LogP0.62
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Physical Description · 2건

Off-white or beige powder; [Acros Organics MSDS]

Solid

물리화학적 성질

녹는점
217 °C · 217 °C (dec.)(lit.)
끓는 점
231.61 °C · 231.61°C (rough estimate)
밀도
1.1403 · 1.1403 (rough estimate)
굴절률
1.45 · 1.4500 (estimate)
FEMA
4700 · 4700 | O-TRANS-COUMARIC ACID
저장 조건
Inert atmosphere,Room Temperature

화학적 성질

off-white to beige powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 56.8% (104 of 183) of all reports.

Danger

H301 (26.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 183 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information2-Hydroxycinnamic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Acros Organics MSDS] See Cinnamic acid.
Hazard Classes and CategoriesAcute Tox. 3 (26.2%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
GD9090000
ridadr
UN 2811 6.1/PG 3
HS 번호
2918.29.7500
risk_code
22-36/37/38

화학 및 산업

용도 및 제조

General Manufacturing Information2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2E)-: ACTIVE
응용 분야 · 1건

일반 설명This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

추가 설명

정의ChEBI: The trans-isomer of 2-coumaric acid.

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