3-(4-TERT-부틸페녹시)벤잘데하이드

3-(4-tert-Butylphenoxy)benzaldehyde

HCID 94653

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 69770-23-6
표준 SMILES: CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1
InChIKey: YZIHNHLGGMSWAD-UHFFFAOYSA-N
분자식: C17H18O2
평균 분자량: 254.32 g/mol
단동위원소 질량: 254.13067982

이름 및 식별자

우선 이름: 3-(4-tert-Butylphenoxy)benzaldehyde
IUPAC: 3-(4-tert-butylphenoxy)benzaldehyde
현지명: 3-(4-TERT-부틸페녹시)벤잘데하이드
영어명: 3-(4-TERT-BUTYLPHENOXY)BENZALDEHYDE
분자식: C17H18O2
분자량: 254.32

이름 및 동의어

3-(4-tert-Butylphenoxy)benzaldehyde3-(4-(tert-Butyl)phenoxy)benzaldehydeIW9QVO2DJUUNII-IW9QVO2DJUEINECS 274-109-93-[4-(tert-butyl)phenoxy]benzaldehydeJ318.037IDTXSID5022300m-(p-tert-Butyphenoxy)benzaldehydeBenzaldehyde, 3-[4-(1,1-dimethylethyl)phenoxy]-3-[4-(1,1-Dimethylethyl)phenoxy]benzaldehyde3-((4-TERT-BUTYLPHENYL)OXY)BENZALDEHYDE

이름 더 보기

3-(4-TERT-부틸페녹시)벤잘데하이드3-(4-Tert-butylphenoxy)benzandehyde3-(4-tert-Butylphenoxy)benzaldehyde,99%3-(4-tert-Butylphenoxy)benzaldehyde 98%

3-(4-(1,1-DIMETHYLETHYL)PHENOXY)BENZALDEHYDEBENZALDEHYDE, 3-(4-(1,1-DIMETHYLETHYL)PHENOXY)-RefChem:92490DTXCID802300YZIHNHLGGMSWAD-UHFFFAOYSA-N69770-23-6MFCD000033593-{[4-(1,1-dimethylethyl)phenyl]oxy}benzaldehyde

데이터베이스 식별자

CAS: 69770-23-6
PubChem CID: 94653
DTXSID: DTXSID5022300
UNII: IW9QVO2DJU
EC Number: 274-109-9
Nikkaji: J318.037I

물성

구조 계산 물성

XLogP: 5.1
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 19
형식 전하: 0
복잡도: 284

물리화학적 성질

끓는 점: 152 °C/0.4 · 152 °C/0.4 mmHg (lit.)
밀도: 0.984 g/mL · 0.984 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.57(lit.)
인화점: 230 °F · >230 °F
물리적 상태: solid
InChI: 1S/C17H18O2/c1-17(2,3)14-7-9-15(10-8-14)19-16-6-4-5-13(11-16)12-18/h4-12H,1-3H3
InChIKey: YZIHNHLGGMSWAD-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAquatic Acute 1 (100%)

안전 데이터

wgk: 3
ridadr: UN 3082 9 / PGIII
Hazard Classifications: Aquatic Acute 1
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도3-(4-tert-Butylphenoxy)benzaldehyde was used in high-throughput parallel synthesis of library compounds for early drug discovery. It was also used in purification platform developed by ArQule that is based on reverse phase high performance liquid chromatography separation and mass directed fractionation.