3-coumaric acid, (E)-

HCID 637541

기본 정보

CAS: 14755-02-3
표준 SMILES: O=C(O)/C=C/c1cccc(O)c1
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
분자식: C9H8O3
평균 분자량: 164.16 g/mol
단동위원소 질량: 164.04734412

개요

3-coumaric acid is a monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 3-coumarate.

이름 및 식별자

우선 이름: 3-coumaric acid, (E)-
IUPAC: (E)-3-(3-hydroxyphenyl)prop-2-enoic acid
영어명: 3-Hydroxycinnamic acid
분자식: C9H8O3
분자량: 164.16

이름 및 동의어

RefChem:259273-coumaric acid, (E)-3-Hydroxycinnamic acid14755-02-3M-COUMARIC ACID588-30-73-Coumaric acidm-Hydroxycinnamic acid(E)-3-(3-Hydroxyphenyl)acrylic acid3-(3-Hydroxyphenyl)acrylic acidtrans-3-Hydroxycinnamic acidtrans-m-Coumaric Acid

이름 더 보기

coumarinic acidm-CoumarateAKOS B004108Coumaricacidcumaric acidAKOS BAR-2480COUMARIC ACID,3-META-COUMARICACID

trans-3-HydroxycinnamateCinnamic acid, m-hydroxy-2-propenoic acid, 3-(3-hydroxyphenyl)-, (2E)-(2E)-3-(3-hydroxyphenyl)prop-2-enoic acidMFCD00004390(E)-3-(3-hydroxyphenyl)prop-2-enoic acid(2E)-3-(3-hydroxyphenyl)acrylic acid2-Propenoic acid, 3-(3-hydroxyphenyl)-

데이터베이스 식별자

CAS: 14755-02-3、588-30-7
PubChem CID: 637541
DTXSID: DTXSID001336224
ChEMBL: CHEMBL98521

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 186

실험 및 물리화학적 성질

Melting Point192 - 194 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 193 · 193-195 °C(lit.)
끓는 점: 231.61 °C · 231.61°C (rough estimate)
밀도: 1.1403 · 1.1403 (rough estimate)
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: soluble in Methanol,Benzene,Ethanol,Ether
산도 계수 (pKa): 4.38 · 4.38±0.10(Predicted)
물리적 상태: 미세 결정성 분말
색상: 베이지색
수용성: 물에 약간 용해됨
BRN: 2690254 · 2690254
InChI: 1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
SMILES: OC(/C=C/C1=CC=CC(O)=C1)=O
LogP

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Regulatory Information · 2건

3-Hydroxycinnamic acid: Does not have an individual approval but may be used under an appropriate group standard

3-Coumaric acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

하류 제품

5-히드록시-1-인다논 Phenol, 3-[(1E)-3-hydroxy-1-propen-1-yl]-

공급사100 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]

武汉鹏垒生物科技有限公司15871464247 · [email protected]

화합물 노트

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기본 정보

CAS: 14755-02-3
표준 SMILES: O=C(O)/C=C/c1cccc(O)c1
InChIKey: KKSDGJDHHZEWEP-SNAWJCMRSA-N
분자식: C9H8O3
평균 분자량: 164.16 g/mol
단동위원소 질량: 164.04734412

개요