3,5-디-tert-부틸살리실알데히드
3,5-Di-tert-butylsalicylaldehyde
기본 정보
- CAS
37942-07-7- 표준 SMILES
CC(C)(C)c1cc(C=O)c(O)c(C(C)(C)C)c1- InChIKey
RRIQVLZDOZPJTH-UHFFFAOYSA-N- 분자식
- C15H22O2
- 평균 분자량
- 234.33 g/mol
- 단동위원소 질량
- 234.16197994
개요
3,5-di-tert-butyl-2-hydroxybenzaldehyde is a hydroxybenzaldehyde.
이름 및 식별자
- 우선 이름
- 3,5-Di-tert-butylsalicylaldehyde
- IUPAC
- 3,5-ditert-butyl-2-hydroxybenzaldehyde
- 현지명
- 3,5-디-tert-부틸살리실알데히드
- 영어명
- 3,5-Di-tert-butylsalicylaldehyde
- 분자식
- C15H22O2
- 분자량
- 234.33
이름 및 동의어
3,5-Di-tert-butyl-2-hydroxybenzaldehyde37942-07-73,5-Di-tert-butylsalicylaldehydeDTXSID80350777RefChem:486589DTXCID20301844629-676-03,5-Bis(1,1-dimethylethyl)-2-hydroxy-benzaldehydeBenzaldehyde, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-3,5-ditert-butyl-2-hydroxybenzaldehyde3,5-Di-t-butylsalicylaldehydeMFCD00191998
이름 더 보기
3,5-디-tert-부틸살리실알데히드Dapagliflozin Impurity 1083,5-DI-TBUTYLSALICYLALDEHYDE3,5- di Ding JishuiYang Quan3,5-Di-tert-butylsalicylaldehyd3,5-di-tert-Butyl SalicylaldehtdeDitert-butyl-2-hydroxybenzaldehyde
3,5-bis(tert-butyl)-2-hydroxybenzaldehyde3,5-tert-Butyl-2-hydroxybenzaldehyde3,5-di-t-butyl-2-hydroxybenzaldehyde3,5-di-tert-butylsalicylic aldehydeKQA2N5HW8ZBenzaldehyde, 2-hydroxy, 3,5-di(t-butyl)3,5-di-tert-butyl salicylaldehydePS-7663
데이터베이스 식별자
- CAS
37942-07-7- PubChem CID
- 688023
- DTXSID
DTXSID80350777- ChEMBL
CHEMBL427197- ChEBI
CHEBI:184002- UNII
- KQA2N5HW8Z
- EC Number
- 629-676-0
- Nikkaji
- J959.175C
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 270
물리화학적 성질
- 녹는점
- 59 · 59-61 °C(lit.)
- 끓는 점
- 277.6 · 277.6±35.0 °C(Predicted)
- 밀도
- 1.006 · 1.006±0.06 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- DMSO와 메탄올에 용해됩니다.
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.78 · 9.78±0.23(Predicted)
- 색상
- 황백색에서 밝은 노란색까지
- BRN
- 1877810 · 1877810
- InChI
- InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3
- InChIKey
- RRIQVLZDOZPJTH-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC(C(C)(C)C)=CC(C(C)(C)C)=C1O
화학적 성질
3,5-Di-tert-butylsalicylaldehyde is white to yellow powder or chunks or crystal or crystalline powder
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 52 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-Di-tert-butyl-2-hydroxybenzaldehyde (EC: 629-676-0)
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29124990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- 2003-3-2388
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도3,5-Di-tert-butylsalicylaldehyde is a salicylaldehyde derivative with antibacterial activity used in the preparation nickel complexes. 3,5-Di-tert-butylsalicylaldehyde is structurally related to 3,5-di-t-butylcatechol (DTCAT) but is not as potent an activator of rat skeletal muscle ryanodine receptor Ca2+ channel (RyRC).
일반 설명3,5-Di-tert-butyl-2-hydroxybenzaldehyde undergoes condensation reaction withmethyl-2-{N-(2′-aminoethane)}-amino-1-cyclopentenedithiocarboxylate to yield Schiff base ligandN,N-diethyl-2-methyl-1,4-phenylenediamine during the synthesis of copper(II) and cobalt(II) complexes of salicylaldimine
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