Phenylpropiolic Acid

HCID 69475CAS 637-44-5
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기본 정보

표준 SMILES
O=C(O)C#Cc1ccccc1
InChIKey
XNERWVPQCYSMLC-UHFFFAOYSA-N
분자식
C9H6O2
평균 분자량
146.14 g/mol
단동위원소 질량
146.03677943

개요

Phenylpropiolic acid is an acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group. It is a member of benzenes, an acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to a propynoic acid.

이름 및 식별자

우선 이름
Phenylpropiolic Acid
IUPAC
3-phenylprop-2-ynoic acid
영어명
Phenylpropiolic acid
분자식
C9H6O2
분자량
146.14

이름 및 동의어

Phenylpropiolic acid637-44-53-Phenylpropiolic acid3-phenylprop-2-ynoic acidPhenylpropynoic acid3-Phenyl-2-propynoic acid3-Phenylpropynoic acid2-Propynoic acid, 3-phenyl-Propiolic acid, phenyl-Phenylacetylene monocarboxylic acid4KE28XZ9GXNSC-13669
이름 더 보기
Benzenepropiolic acidPhenylpropiolic acid,97%RARECHEM AL BE 0668phenylpropanic acid3-phenyl-2-propynoatePhenylpropioplic Acid
DTXSID7060918CHEBI:90355RefChem:861817DTXCID2044058211-285-8Phenylacetylenecarboxylic acidMFCD00004361Propiolic acid, 3-phenyl-

데이터베이스 식별자

CAS
637-44-5
PubChem CID
69475
DTXSID
DTXSID7060918
ChEMBL
CHEMBL4059878
ChEBI
CHEBI:90355
UNII
4KE28XZ9GX
EC Number
211-285-8
Nikkaji
J134.378E

물성

구조 계산 물성

XLogP
2
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
11

실험 및 물리화학적 성질

SpringerMaterials PropertiesCrystal structure
Melting Point136 - 139 °C
Physical DescriptionSolid
Collision Cross Section121.2 Ų [M+H-H2O]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점
135 · 135-137 °C (lit.)
끓는 점
225.74 °C · 225.74°C (rough estimate)
밀도
1.1674 · 1.1674 (rough estimate)
굴절률
1.555 · 1.5550 (estimate)
저장 조건
2 · 2-8°C
물리적 상태
미세 결정성 분말

화학적 성질

WHITE TO SLIGHTLY BEIGE FINE CRYSTALLINE 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: 2-Propynoic acid, 3-phenyl-

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

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29163900
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-24/25

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

General Manufacturing Information2-Propynoic acid, 3-phenyl-: INACTIVE
응용 분야 · 1건

용도Phenylpropiolic Acid is used as a reagent in the high yield synthesis of 3,3-diphenylpropanoic acid derivatives via hydrophenylation and ionic hydrogenation with strong Lewis acids. It is also used in the synthesis of highly substituted aromatic rings via the alkyne-mediated approach which serve as templates for drug design.

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

추가 설명

정의ChEBI: An acetylenic compound that is propynoic acid in which the acetylenic hydrogen is replaced by a phenyl group.

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40건
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