Benzoic acid, 5-[2-[4'-[2-[8-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:3)

HCID 160847
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기본 정보

CAS
6505-12-0
표준 SMILES
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N=Nc5ccc(N)cc5N)c4c3O)c(C)c2)ccc1N=Nc1ccc(O)c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIKey
KORMHKTWOJTCBN-UHFFFAOYSA-K
분자식
C37H27N8Na3O10S2
평균 분자량
876.8 g/mol
단동위원소 질량
876.09846428

이름 및 식별자

우선 이름
Benzoic acid, 5-[2-[4'-[2-[8-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:3)
IUPAC
trisodium;5-[[4-[4-[[8-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3,6-disulfonatonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoate
영어명
trisodium 5-[[4'-[[8-[(2,4-diaminophenyl)azo]-1-hydroxy-3,6-disulphonato-2-naphthyl]azo]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]salicylate
분자식
C37H31N8NaO10S2
분자량
834.81

이름 및 동의어

EINECS 229-387-6Benzoic acid, 5-((4'-((8-((2,4-diaminophenyl)azo)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)azo)-2-hydroxy-, trisodium saltBenzoic acid, 5-(2-(4'-(2-(8-(2-(2,4-diaminophenyl)diazenyl)-1-hydroxy-3,6-disulfo-2-naphthalenyl)diazenyl)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)diazenyl)-2-hydroxy-, sodium salt (1:3)Benzoic acid, 5-[[4'-[[8-[(2,4-diaminophenyl)azo]-1-hydroxy-3,6-disulfo-2-naphthalenyl]azo]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]-2-hydroxy-, trisodium saltBenzoic acid, 5-[2-[4'-[2-[8-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:3)RefChem:566084C.I. Direct brown 52, trisodium salt6505-12-0trisodium;5-[[4-[4-[[8-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3,6-disulfonatonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoateDTXSID40889558NS00047934Trisodium 5-((4'-((8-((2,4-diaminophenyl)azo)-1-hydroxy-3,6-disulphonato-2-naphthyl)azo)-3,3'-dimethyl(1,1'-biphenyl)-4-yl)azo)salicylate
이름 더 보기
C.I.31885Direct Brown 52Trifon Olive BNPyrazol Brown TBC.I.Direct Brown 52C.I.Direct Brown 52:C.I.31885trisodium 5-[[4'-[[8-[(2,4-diaminophenyl)azo]-1-hydroxy-3,6-disulphonato-2-naphthyl]azo]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]salicylate5-[(2,4-Diaminophenyl)azo]-3-[[4'-[(3-carboxy-4-hydroxyphenyl)azo]-3,3'-dimethyl-1,1'-biphenyl-4-yl]azo]-4-hydroxy-2,7-naphthalenedisulfonic acid trisodium saltBenzoic acid, 5-[[4'-[[8-[(2,4-diaminophenyl) azo]-1-hydroxy-3,6-disulfo-2-naphthalenyl]azo ]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]-2-hydrox y-, trisodium salt
Trisodium 5-{[4'-({8-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3,6-disulfonatonaphthalen-2-yl}diazenyl)-3,3'-dimethyl[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate

데이터베이스 식별자

CAS
6505-12-0
PubChem CID
160847
DTXSID
DTXSID40889558
EC Number
229-387-6

물성

구조 계산 물성

극성 표면적
338 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
18
회전 가능 결합 수
7
무거운 원자 수
60

물리화학적 성질

EPA
52 · C.I. Direct Brown 52, trisodium salt (6505-12-0)

안전 및 규제

GHS 분류

GHS Classification · 3건

Danger

H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationChemical: Benzoic acid, 5-[[4'-[[8-[(2,4-diaminophenyl)azo]-1-hydroxy-3,6-disulfo-2-naphthalenyl]azo]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]-2-hydroxy-, trisodium salt
Other Safety InformationIMAP assessments - Benzoic acid, 5-[[4'-[[8-[(2,4-diaminophenyl)azo]-1-hydroxy-3,6-disulfo-2-naphthalenyl]azo]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]azo]-2-hydroxy-, trisodium salt: Environment tier I assessment
Hazard Classes and CategoriesCarcinogenicity - category 1B

안전 데이터

tsca
TSCA listed

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 5-[2-[4'-[2-[8-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-3,3'-dimethyl[1,1'-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:3): INACTIVE

제조 방법

3,3′-Dimethylbenzidine double nitriding,first coupled with 2-Hydroxybenzoic acid, and then in alkaline conditions and 4-Amino-5-hydroxynaphthalene-2,7-disulfonic acidcoupling, its product to diazo, and Benzene-1,3-diamine coupling.

상·하류 제품 정보

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