1,4-디페닐부타디엔

1,4-Diphenyl-1,3-butadiyne

HCID 70174CAS 886-66-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C(C#Cc1ccccc1)#Cc1ccccc1
InChIKey: HMQFJYLWNWIYKQ-UHFFFAOYSA-N
분자식: C16H10
평균 분자량: 202.25 g/mol
단동위원소 질량: 202.07825032

개요

1,4-diphenylbutadiyne is a member of benzenes and an arylacetylene. It has a role as a fluorochrome.

이름 및 식별자

우선 이름: 1,4-Diphenyl-1,3-butadiyne
IUPAC: 4-phenylbuta-1,3-diynylbenzene
현지명: 1,4-디페닐부타디엔
영어명: 1,4-Diphenylbutadiyne
분자식: C16H10
분자량: 202.25

이름 및 동의어

1,4-Diphenylbutadiyne886-66-8Diphenyldiacetylene1,4-Diphenyl-1,3-butadiyneDiphenyl-1,3-butadiyneBenzene, 1,1'-(1,3-butadiyne-1,4-diyl)bis-1,1'-buta-1,3-diyne-1,4-diyldibenzene84WV7G15RNCHEBI:51588NSC-529170DTXSID8061264RefChem:73342

이름 더 보기

1,4-디페닐부타디엔NSC 529170butadiyne,diphenyl-DiphenylbiacetyleneTIMTEC-BB SBB0087111,4-Diphenylsuccinyne

DTXCID90486411,4-DPB212-953-11,4-diphenylbuta-1,3-diyneDiphenylbutadiyneButadiyne, diphenyl-4-phenylbuta-1,3-diynylbenzene(4-Phenyl-1,3-butadiynyl)benzene

데이터베이스 식별자

CAS: 886-66-8
PubChem CID: 70174
DTXSID: DTXSID8061264
ChEBI: CHEBI:51588
UNII: 84WV7G15RN
EC Number: 212-953-1
Nikkaji: J7.157I

물성

구조 계산 물성

XLogP: 5.2
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 289

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Hydrocarbons

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physical DescriptionWhite needles; [MSDSonline]

물리화학적 성질

녹는점: 86 · 86-87 °C (lit.)
끓는 점: 210 °C · 210 °C / 3mmHg
밀도: 1.2615 · 1.2615 (estimate)
굴절률: 1.5 · 1.5000 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
수용성: 물(5.5E-4 g/L)(25°C)에 난용성입니다. 톨루엔에 용해되며 거의 투명합니다.
BRN: 1910105 · 1910105
InChI: InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H
InChIKey: HMQFJYLWNWIYKQ-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)#CC#CC1=CC=CC=C1
EPA: 1 · Benzene, 1,1'-(1,3-butadiyne-1,4-diyl)bis- (886-66-8)

화학적 성질

white crystalline needles

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryAn irritant; [MSDSonline] See Phenylacetylene.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29029090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1,1'-(1,3-butadiyne-1,4-diyl)bis-: ACTIVE

응용 분야 · 2건

용도1,4-Diphenylbutadiyne was used in the preparation of 7,8-dehydropurpurin dimers via two-fold Pd-catalyzed [3+2] annulation of meso-bromoporphyrin.

일반 설명1,4-Diphenylbutadiyne reacts with [WI2(CO)3(NCMe)2] in CH2Cl2 to give the iodo-bridged dimer [W(μ-I)I(CO)(NCMe)(η2PhC2C2Ph)]2. 1,4-Diphenylbutadiyne on UV irradiation with olefins such as 2,3-dimethyl-2-butene, 1,4-cyclohexadiene and dimethyl fumarate yields cross-cycloaddition products.