3,4-디벤질옥시벤즈알데히드

3,4-디벤질옥시벤즈알데히드 · 3,4-BIS(BENZYLOXY)BENZALDEHYDE · NSC 16747 · 3,4-Dibenzyloxybenza · 4-Dibenzyloxybenzaldehyde · 3,4-benzyloxy benzaldehyde · 3,4-Dibenzyloxybenzaldhyde · 4,5-DIBENZYLOXYBENZALDEHYDE

https://huagongshe.com/ko/chemical/79526

식별자 및 물리적 특성

CAS No.	5447-02-9
분자식	C21H18O3
평균 분자량	318.4 g/mol
단동위원소 질량	318.12559443 g/mol
SMILES	O=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey	XDDLXZHBWVFPRG-UHFFFAOYSA-N
PubChem CID	79526
EC No.	226-662-2
DTXSID	DTXSID10202871
현지명	3,4-디벤질옥시벤즈알데히드

화학 및 물리적 성질

XLogP	4.3
극성 표면적	35.5
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	7
무거운 원자 수	24
형식 전하	0
복잡도	358
녹는점	91-94 °C (dec.) (lit.)
끓는 점	492.4±35.0 °C(Predicted)
밀도	1.176±0.06 g/cm3(Predicted)
저장 조건	under inert gas (nitrogen or Argon) at 2-8°C
용해도	클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태	가루
색상	흰색에서 노란색으로
BRN	1132811
InChI	InChI=1S/C21H18O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKey	XDDLXZHBWVFPRG-UHFFFAOYSA-N
SMILES	C(=O)C1=CC=C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)=C1

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 85.7% (6 of 7) of all reports.WarningH341 (14.3%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]H410 (14.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 6 of 7 reports by companies.There is 1 notification provided by 1 of 7 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
규제 정보	Status: Active Update: 08-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/31323
Hazard Classes and Categories	Muta. 2 (14.3%)Aquatic Chronic 1 (14.3%)
수질 위해 등급(WGK)	3
관세 코드	29125000
안전 문구(S)	22-24/25
F 고인화성물질	10
저장 분류	11 - Combustible Solids

용도

3,4-Dibenzyloxybenzaldehyde (cas# 5447-02-9) is a compound useful in organic synthesis.