4-(4-Hydroxy-3-iodophenyl)benzonitrile

HCID 10358676

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 460746-47-8
표준 SMILES: N#Cc1ccc(-c2ccc(O)c(I)c2)cc1
InChIKey: GGJLASJZXUIMAG-UHFFFAOYSA-N
분자식: C13H8INO
평균 분자량: 321.11 g/mol
단동위원소 질량: 320.96506

이름 및 식별자

우선 이름: 4-(4-Hydroxy-3-iodophenyl)benzonitrile
IUPAC: 4-(4-hydroxy-3-iodophenyl)benzonitrile
영어명: 4'-HYDROXY-3'-IODO-BIPHENYL-4-CARBONITRILE
분자식: C13H8INO
분자량: 321.11

이름 및 동의어

4-(4-hydroxy-3-iodophenyl)benzonitrile4'-hydroxy-3'-iodo[1,1'-biphenyl]-4-carbonitrile4'-Hydroxy-3'-iodo(1,1'-biphenyl)-4-carbonitrileRefChem:514255696-505-4460746-47-84'-Hydroxy-3'-iodo-biphenyl-4-carbonitrile4'-Hydroxy-3'-iodo-[1,1'-biphenyl]-4-carbonitrileMFCD06796628C13H8INO4'-Hydroxy-3'-iodobiphenyl-4-carbonitrileGKG9HJB8MU

이름 더 보기

contains Diiodide (H005080))4'-Hydroxy-3'-iodo-biphenyl-5-carbonitrile'-Hydroxy-3'-iodo[1,1'-biphenyl]-4-carbonitrile[1,1'-Biphenyl]-4-carbonitrile, 4'-hydroxy-3'-iodo-4'-Hydroxy-3'-iodobiphenyl-4-carbonitrile (Technical Grade4′-Hydroxy-3′-iodo-biphenyl-4-carbonitrile, CAS 460746-47-8

SCHEMBL2785702DTXSID90438712GGJLASJZXUIMAG-UHFFFAOYSA-NAKOS015962778AC-9294SS-4452SY2388584'-Hydroxy-3'-iodo-4-biphenylcarbonitrile

데이터베이스 식별자

CAS: 460746-47-8
PubChem CID: 10358676
DTXSID: DTXSID90438712
UNII: GKG9HJB8MU
EC Number: 696-505-4
Nikkaji: J2.316.289J

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 44 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 277

물리화학적 성질

녹는점: 166 · 166-167℃
끓는 점: 392.9 · 392.9±37.0 °C(Predicted)
밀도: 1.81 · 1.81
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 8.03 · 8.03±0.31(Predicted)
InChI: InChI=1S/C13H8INO/c14-12-7-11(5-6-13(12)16)10-3-1-9(8-15)2-4-10/h1-7,16H
InChIKey: GGJLASJZXUIMAG-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(O)C(I)=C2)=CC=C(C#N)C=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

안전 데이터

HS 번호: 2926907090

화학 및 산업

응용 분야 · 1건

용도4''-Hydroxy-3''-iodobiphenyl-4-carbonitrile is the major component of the byproduct in the synthesis of 4''-Hydroxy-3'',5''-diiodo-[1,1''-biphenyl]-4-carbonitrile (H005080), which is a useful building block compound, and has been used in the preparation of plasminogen activator inhibitor antagonists.