4-((4-(Dimethylamino)phenyl)imino)-2,5-cyclohexadien-1-one

HCID 75078CAS 2150-58-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN(C)c1ccc(N=C2C=CC(=O)C=C2)cc1
InChIKey: LHGMHYDJNXEEFG-UHFFFAOYSA-N
분자식: C14H14N2O
평균 분자량: 226.27 g/mol
단동위원소 질량: 226.11061307

개요

a dye; structure in first source

이름 및 식별자

우선 이름: 4-((4-(Dimethylamino)phenyl)imino)-2,5-cyclohexadien-1-one
IUPAC: 4-[4-(dimethylamino)phenyl]iminocyclohexa-2,5-dien-1-one
영어명: PHENOL BLUE
분자식: C14H14N2O
분자량: 226.27

이름 및 동의어

Phenol Blue2150-58-5Indoaniline, N,N-dimethyl-4-[[4-(dimethylamino)phenyl]imino]-2,5-cyclohexadien-1-oneDTXSID00622102,5-Cyclohexadien-1-one, 4-((4-(dimethylamino)phenyl)imino)-2,5-Cyclohexadien-1-one, 4-[[4-(dimethylamino)phenyl]imino]-4-((4-(Dimethylamino)phenyl)imino)-2,5-cyclohexadien-1-oneRefChem:860612DTXCID4036489N,N-Dimethylindoaniline4-[4-(dimethylamino)phenyl]iminocyclohexa-2,5-dien-1-one

이름 더 보기

Phenolblaun,n-dimethyl-indoanilinN,N-DimethylindoanilinePhenol blueN,N-Dimethylindoaniline,78%,pract.N,N-Dimethylindoaniline, pract., 78%N,N-Dimethylindoaniline Dye content 97 %N,N-Dimethylindoaniline, ca. 92% dye content

4-(p-Dimethylaminophenyl)imino-2,5-cyclohexadiene-1-one4-((4-(Dimethylamino)phenyl)imino)cyclohexa-2,5-dienone4-{[4-(dimethylamino)phenyl]imino}cyclohexa-2,5-dien-1-oneMFCD00001620NSC-400538NSC-4024432,5-Cyclohexadien-1-one, 4-(p-dimethylaminophenyl)imino-4-((4-(Dimethylamino)phenyl)imino)cyclohexa-2,5-dien-1-one

데이터베이스 식별자

CAS: 2150-58-5
PubChem CID: 75078
DTXSID: DTXSID0062210
ChEMBL: CHEMBL3276918
UNII: P75HHB6E4Y
EC Number: 218-434-6
Nikkaji: J1.046.182K、J7.336I

물성

구조 계산 물성

XLogP: 2
극성 표면적: 32.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 354

실험 및 물리화학적 성질

Chemical ClassesDyes -> Other Dyes

LogP2.02

Physical DescriptionDark brown powder; [MSDSonline]

물리화학적 성질

녹는점: 133 · 133-134 °C
끓는 점: 367.89 °C · 367.89°C (rough estimate)
밀도: 1.0852 · 1.0852 (rough estimate)
굴절률: 1.6419 · 1.6419 (estimate)
저장 조건: room temp
물리적 상태: powder
산도 계수 (pKa): 6.12 · 6.12±0.24(Predicted)
주요 응용: 진단 검사 제조혈액학조직학
InChI: 1S/C14H14N2O/c1-16(2)13-7-3-11(4-8-13)15-12-5-9-14(17)10-6-12/h3-10H,1-2H3
InChIKey: LHGMHYDJNXEEFG-UHFFFAOYSA-N
SMILES: CN(C)c1ccc(cc1)N=C2C=CC(=O)C=C2
EPA: 2 · 2,5-Cyclohexadien-1-one, 4-[[4-(dimethylamino)phenyl]imino]- (2150-58-5)

화학적 성질

Dark brown to black 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryA poison by the intraperitoneal route; [Sax] May cause skin irritation or allergic dermatitis; [MSDSonline]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

독성 정보

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: GU5530000
독성: mouse,LD50,intraperitoneal,80mg/kg (80mg/kg),Journal of Medicinal Chemistry. Vol. 21, Pg. 11, 1978.
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-37/39-26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesClassification code: drug/therapeutic agent; [ChemIDplus]

General Manufacturing Information2,5-Cyclohexadien-1-one, 4-[[4-(dimethylamino)phenyl]imino]-: ACTIVE

응용 분야

용도N,N-Dimethylindoaniline is an organic dye compound. Dyes and metabolites.

상·하류 제품 정보

하류 제품

인도페놀

공급사18 곳

苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]

上海凌飞医药科技有限公司15618928656 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]

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