기본 정보
- CAS
3337-62-0- 표준 SMILES
O=C(O)c1cc(Br)c(O)c(Br)c1- InChIKey
PHWAJJWKNLWZGJ-UHFFFAOYSA-N- 분자식
- C7H4Br2O3
- 평균 분자량
- 295.91 g/mol
- 단동위원소 질량
- 293.85272
개요
3,5-dibromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has a role as a marine xenobiotic metabolite. It is a monohydroxybenzoic acid and a dibromobenzene. It is functionally related to a 2,6-dibromophenol and a benzoic acid. It is a conjugate acid of a 3,5-dibromo-4-hydroxybenzoate and a 3,5-dibromo-4-oxidobenzoate(2-).
이름 및 식별자
- 우선 이름
- 3,5-Dibromo-4-hydroxybenzoic acid
- IUPAC
- 3,5-dibromo-4-hydroxybenzoic acid
- 현지명
- 3,5-디브로모-4-하이드록시-벤조익 산
- 영어명
- 3,5-Dibromo-4-hydroxybenzoic acid
- 분자식
- C7H4Br2O3
- 분자량
- 295.91
이름 및 동의어
3,5-Dibromo-4-hydroxybenzoic acid3337-62-0Bromoxynylbenzoic acidBenzoic acid, 3,5-dibromo-4-hydroxy-DiBrHBzBromoxynilbenzoic acidDTXSID4041656UNII-95Z5A9EPEI95Z5A9EPEICHEBI:1395BROMOXYNIL ACIDEINECS 222-075-0
이름 더 보기
3,5-디브로모-4-하이드록시-벤조익산TIMTEC-BB SBB006717RARECHEM AL BO 00093,5-Dibromo-4-hydroxLABOTEST-BB LT00453976Benzbromarone Impurity 54-Carboxy-2,6-dibromophenol3,5-dibromo-4-hydroxybenzoate3,5-Dibromo 4-OH benzoic acid
NSC 21184NSC-211843,5-dibromo-p-salicylic acidDTXCID20216563,5-Dibrom-4-hydroxy-benzoesaeureacide dibromo-3,5 hydroxy-4-benzoiqueBromoxynylbenzoateRefChem:91431
데이터베이스 식별자
- CAS
3337-62-0- PubChem CID
- 76857
- DTXSID
DTXSID4041656
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 173
실험 및 물리화학적 성질
Pesticides
Pesticides -> Herbicides -> Uracil herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section136.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4041656]
물리화학적 성질
- 녹는점
- 271 · 271-274 °C
- 끓는 점
- 342 · 342.0±42.0 °C(Predicted)
- 밀도
- 2.0591 · 2.0591 (rough estimate)
- 굴절률
- 1.4947 · 1.4947 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- DMSO(적게), 메탄올(약간)에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 3.79 · 3.79±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- BRN
- 2416147 · 2416147
- InChI
- InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: 3,5-dibromo-4-hydroxybenzoic acid (EC: 222-075-0)
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- tsca
- TSCA listed
- HS 번호
- 29163900
- risk_code
- 36/37/38
- hazard_code
- Xi,C
- safety_code
- 24/25-37/39-26
- 위험 등급
- IRRITANT
화학 및 산업
용도 및 제조
Use Classification
Pesticides -> Herbicides -> Uracil herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing InformationBenzoic acid, 3,5-dibromo-4-hydroxy-: INACTIVE
응용 분야
용도3,5-Dibromo-4-hydroxybenzoic Acid is an intermediate used to prepare benzbromarone (B185200) which is a uricosuric agent used in the treatment of gout and hyperuricemia.
상·하류 제품 정보
하류 제품
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