Bromocresol Green (HCID 6451)

개요

Bromocresolgreen is a member of benzofurans.

이름 및 식별자

우선 이름: Bromocresol Green
IUPAC: 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol
현지명: 브로모크레졸그린
영어명: Bromocresol green
분자식: C21H14Br4O5S
분자량: 698.01

이름 및 동의어

Bromocresol green76-60-8BROMCRESOL GREENTetrabromo-m-cresolphthalein sulfone3',3'',5',5''-Tetrabromo-m-cresolsulfonephthaleinDTXSID90444598YGN0Y942MNSC-7817DTXCID7024459m-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-, S,S-dioxidePhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-, S,S-dioxide

이름 더 보기

M-크레솔,4,4$$@@(3H-2,1-벤족사티올-3-일리덴)비스(2,6-디브로모-,S,S-디산화물(M-CRESOL,4,4$$@@(3H-2,1-BENZOXATHIOL-3-YLIDENE)BISS,S-디산화물브로모크레솔BLUE페놀,4,4$$@@-(3H-2,1-벤족사티올-3-일리덴)비스(2,6-디브로모-3-메틸-,S,S-디산화물(PHENOL,4,4$$@@-(3H-2,1-BENZOXATHIOL-3-YLIDENE)BIS3$$@@,3$$@@$$@@,5$$@@,5$$@@$$@@-테트라브로모-M-크레솔술폰프탈레인4,4$$@@-(3H-2,1-벤족사티올-3-일리덴)비스(2,6-디브로모-3-메틸페놀),S,S-디산화물(4,4$$@@-4,4$$@@(3H-2,1-벤족사티올-3-일리덴)비스(2,6-디브로모-M-크레솔(4,4$$@@(3H-2,1-BENZOXATHIOL-3-YLIDENE)BISO-톨루엔술폰산,알파,알파-비스(3,5-디브로모-4-히드록시-O-톨릴)-알파-히드록시-,감마-술톤브로모크레솔녹색브로모크레졸그린브롬크레졸그린용액알파,알파-비스(3,5-디브로모-4-히드록시-O-톨릴)-알파-히드록시-O-톨루엔술폰산,감마-술톤브롬크레졸그린3',3',5',5'-테트라브롬-M-크레솔술폰프탈레인브롬크레졸그린페놀,4,4'-(3H-2,1-벤즈옥사싸이올-3-일리덴)비스(2,6-다이브로모-3-메틸-,S,S-다이옥사이드브로모크레졸녹색브로모크레솔녹색2,6-다이브로모-4-[3-(3,5-다이브로모-4-하이드록시-2-메틸페닐)-1,1-다이옥벤조[c]옥사싸이올-3-일]-3-메틸페놀3',3'',5',5''-테트라브로모-m-크레졸설포나프탈레인GreenBCGBROMOCRESOL BLUEBROMOCRESOL GREEN INDICATORBROMOCRESOL GREEN SULTONE FORMBACILLUS OF CALMETTE AND GUERINγ-Sultonevertdebromocresoltetrabromo-m-cresolphthaleinsulfone

Green, BromcresolPhenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxideGreen, BromocresolTetrabromocresolsulfonphthalein3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1$l^(6)-benzoxathiole-1,1-dione3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dionem-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxideRefChem:191

데이터베이스 식별자

CAS: 76-60-8
PubChem CID: 6451
DTXSID: DTXSID9044459
ChEMBL: CHEMBL145704
ChEBI: CHEBI:183839
UNII: 8YGN0Y942M
EC Number: 200-972-8

물성

구조 계산 물성

XLogP: 6.5
극성 표면적: 92.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 31
형식 전하: 0
복잡도: 742

실험 및 물리화학적 성질

Chemical ClassesDyes -> Indicator Dyes

CosmeticsCosmetic colorant

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point218.5 °C

Physical DescriptionOdorless, light yellow purple solid; Available as pure compound, monosodium salt, and dilute solutions; [CHEMINFO]

Collision Cross Section217.0 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9044459]

물리화학적 성질

녹는점: 225 °C · 225 °C (dec.) (lit.)
밀도: 0.79 g/mL · 0.79 g/mL at 20 °C
인화점: 12 °C · 12 °C
저장 조건: no restrictions.
용해도: 용해도 물에 거의 용해되지 않음; 에탄올, 에테르, 에틸 아세테이트에 용해됨
물리적 상태: 분말/고체
산도 계수 (pKa): 4.7 · 4.7(at 25℃)
끓는 점: 626 · 626.0±55.0 °C(Predicted)
색상: 창백한 오렌지
수소이온지수(pH): 3.8 · 3.8~5.4
수용성: 약간 용해됨
Merck: 14 · 14,1386
BRN: 372527 · 372527
Henry's Law Constant: 1.5 · 1.5×1013 mol/(m3Pa) at 25℃, Zhang et al. (2010)
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
주요 응용: 졸-겔 매트릭스, 연료 전지, 센서, 디스플레이 장치, 잉크, 페인트, 암모니아 원스텝 테스터, 화장품 암모니아 테스터, 포장 시스템, 섬유, 세정 제품, 세제, 화장품, 기저귀, 신선한 쌀과 묵은 쌀 감별, 생선 부패 모니터링, 탄수화물 검출, 유산균 검출, 신생물 치료, 암 치료, 질 감염 검사 방법, 의약품, 치과 재료
화장품 원료 기능: 색소
InChI: 1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKey: FRPHFZCDPYBUAU-UHFFFAOYSA-N
SMILES: Cc1c(Br)c(O)c(Br)cc1C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4C
LogP: 7.8 · 7.800 (est)
EPA: Bromcresol green (76-60-8)

화학적 성질

tan to yellow crystals

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 93.8% (15 of 16) of all reports.

Not Classified

Aggregated GHS information provided per 16 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide

Hazard Traits - Bioaccumulation; Environmental Persistence

Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryDust may be irritating if inhaled; [CHEMINFO]

Hazard Classes and CategoriesNot Classified

안전 및 보호

Protective Action Criteria (PAC) · 3건

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: SJ7456000
ridadr: UN 1219 3/PG 2
HS 번호: 29349990
risk_code: 11-36-67-36/37/38-20/21/22
hazard_code: F,Xi,Xn
safety_code: 7-16-24/25-26-37/39-36
포장분류: II
위험 등급: 3
기존화학 물질: KE-02745
자연 발화 온도: 399 °C
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)

용도 및 제조

UsesA sulfonphthalein dye used as a pH indicator; [CHEMINFO] Used as a pH indicator for the pH range of 3.8-5.4; [Ullmann]

Use ClassificationCosmetics -> Cosmetic colorant

General Manufacturing InformationPhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-: ACTIVE

응용 분야 · 1건

용도Bromocresol Green is a pH sensitive indicator used in the growth medium for microorganisms and titrations. It is useful in various colorimetric detection studies and as an actively tracking dye for DNA agarose gel electrophoresis. It acts as an inhibitor of prostaglandin E2 transport protein. It is also used in TLC for visualizing compounds containing functional groups having pKa less than 5.