3,5-디-tert-부틸살리실알데히드

3,5-Di-tert-butylsalicylaldehyde

HCID 688023CAS 37942-07-7

부분 구조 검색 유사 구조 찾기

기본 정보

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

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-benzaldehyde3,5-ditert-butyl-2-hydroxybenzaldehydeBenzaldehyde, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-MFCD001919983,5-Di-t-butylsalicylaldehyde

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-hydroxybenzaldehydeKQA2N5HW8Z3,5-di-t-butyl-2-hydroxybenzaldehyde3,5-di-tert-butylsalicylic aldehyde3,5-tert-Butyl-2-hydroxybenzaldehyde3,5-ditert-butyl-2-hydroxy-benzaldehyde3,5-Bis-tert-butyl-2-hydroxybenzaldehydeBenzaldehyde, 2-hydroxy, 3,5-di(t-butyl)

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 Å²
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 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 · 2건

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