3-(4-TERT-부틸페녹시)벤잘데하이드

3-(4-TERT-부틸페녹시)벤잘데하이드 · Einecs 274-109-9 · 3-(4-Tert-butylphenoxy)benzandehyde · 3-(4-TERT-BUTYLPHENOXY)BENZALDEHYDE · 3-(4-tert-Butylphenoxy)benzaldehyde,99% · 3-(4-tert-Butylphenoxy)benzaldehyde 98% · 3-[4-(1,1-Dimethylethyl)phenoxy]benzaldehyde · Benzaldehyde, 3-[4-(1,1-dimethylethyl)phenoxy]-

https://huagongshe.com/ko/chemical/94653

식별자 및 물리적 특성

CAS No.	69770-23-6
분자식	C17H18O2
평균 분자량	254.32 g/mol
단동위원소 질량	254.13067982 g/mol
SMILES	CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1
InChIKey	YZIHNHLGGMSWAD-UHFFFAOYSA-N
PubChem CID	94653
EC No.	274-109-9
DTXSID	DTXSID5022300
현지명	3-(4-TERT-부틸페녹시)벤잘데하이드

화학 및 물리적 성질

XLogP	5.1
극성 표면적	26.3
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	4
무거운 원자 수	19
형식 전하	0
복잡도	284
끓는 점	152 °C/0.4 mmHg (lit.)
밀도	0.984 g/mL at 25 °C (lit.)
굴절률	n20/D 1.57(lit.)
인화점	>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	WarningH400 (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.
Hazard Classes and Categories	Aquatic Acute 1 (100%)
수질 위해 등급(WGK)	3
운송 번호(UN)	UN 3082 9 / PGIII
위험 등급	Aquatic Acute 1
저장 분류	10 - Combustible liquids

용도

3-(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.