기본 정보
- 표준 SMILES
Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br- InChIKey
NUHCTOLBWMJMLX-UHFFFAOYSA-N- 분자식
- C27H28Br2O5S
- 평균 분자량
- 624.4 g/mol
- 단동위원소 질량
- 622.00242
이름 및 식별자
- 우선 이름
- Bromothymol Blue
- IUPAC
- 2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol
- 현지명
- 브로모티몰 청색
- 영어명
- Bromothymol Blue
- 분자식
- C27H28Br2O5S
- 분자량
- 624.38
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
76-59-5- PubChem CID
- 6450
- DTXSID
DTXSID3058799- ChEMBL
CHEMBL3392578- ChEBI
CHEBI:86155- UNII
- VGU4LM0H96
- EC Number
- 200-971-2
- Nikkaji
- J3.794.492K
물성
구조 계산 물성
- XLogP
- 7.6
- 극성 표면적
- 92.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 818
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 200 · 200-202 °C (lit.)
- 밀도
- 1.4668 · 1.4668 (estimate)
- 인화점
- 38 °C · 38 °C
- 저장 조건
- 5 °C · Store at +5°C to +30°C.
- 용해도
- 용해도 물, 벤젠에 거의 용해되지 않음; 에탄올, 에테르에 용해됨; 석유 에테르에 불용성
- 물리적 상태
- 고체
- 끓는 점
- 614.3 · 614.3±55.0 °C(Predicted)
- 산도 계수 (pKa)
- 7 · 7.0, 7.1(at 25℃)
- 색상
- 분홍색 갈색에서 보라색까지
- 냄새
- 특유의 냄새
- 수소이온지수(pH)
- 6 · pH : 6.0~7.6
- 수용성
- 약간 용해됨
- Merck
- 14 · 14,1445
- BRN
- 373934 · 373934
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- 주요 응용
- 졸-겔 매트릭스, 연료 전지, 광학 센서, 연소 가스 감지 시스템, 페인트, 장난감, 세척제, 세제, 섬유, 식품 신선도 센서, 신선한 쌀과 묵은 쌀, 밀 식별, 미생물 검출, 세균 증식, 향정신성 약물, 치과 재료
- 화장품 원료 기능
- 색소
- InChI
- 1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
- InChIKey
- NUHCTOLBWMJMLX-UHFFFAOYSA-N
- SMILES
- CC(C)c1cc(c(C)c(Br)c1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C(C)C)c(O)c(Br)c4C
- LogP
- 8.6 · 8.600 (est)
- EPA
- Bromothymol blue (76-59-5)
화학적 성질
Pale purple crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 77.8% (7 of 9) of all reports.
Warning
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 7 of 9 reports by companies.;There are 2 notifications provided by 2 of 9 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
Bromothymol blue: Does not have an individual approval but may be used under an appropriate group standard
안전 및 보호
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
규제 정보
Regulatory Information
Chemical: Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide
Bromothymol blue: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SJ450000
- ridadr
- 1170
- HS 번호
- 29349990
- risk_code
- 10-41-36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 24/25-39-26-36
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-02744
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
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)
Chemicals and substances that impart color including soluble dyes and insoluble pigments. They are used in INKS; PAINTS; and as INDICATORS AND REAGENTS.
용도 및 제조
응용 분야
개요Bromothymol blue is a pH indicator for weak acids and bases. In neutral solution, it appears bluish-green. At pH above 7.6 it appears blue, and at pH below 6.0 it appears yellow.Bromothymol blue (BTB) is an anionic dye. It can be protonated or deprotonated to generate yellow or blue. BTB helps to make ion-pair complex, that is used to identify several pharmaceutical compounds with the help of extractive spectrophotometric methods.
용도Bromothymol blue is a chemical indicator for weak acids and bases.
일반 설명Bromothymol blue is a pH indicator which is sparingly soluble in water, benzene but is soluble in ethanol. It is insoluble in petroleum ether. It has its major uses in Sol-gel matrix, fuel cells, optical sensors, combustion gas detection system. It is considered as a toxic reagent.
제조 방법
Bromothymol blue is synthesized by adding elemental bromine to the thymol blue in a solution of glacial acetic acid.To prepare a solution that is used as a pH indicator, we should dissolve 0.10 g in an 8.0 cm3 N/50 NaOH and then dilute it with water to 250 cm3. To prepare a solution used as an indicator in volumetric work, we should dissolve 0.1 g in the 100 cm3 of 50% (v/v) ethanol.
상·하류 제품 정보
상류 원료
공급사50 곳
추가 설명
정의ChEBI: A member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl groups.
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