2-(벤질록시)-3-메톡시벤잘데하이드

2-(Benzyloxy)-3-methoxybenzaldehyde

HCID 1268087CAS 2011-06-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cccc(C=O)c1OCc1ccccc1
InChIKey: KXBGOVZWCRLLOR-UHFFFAOYSA-N
분자식: C15H14O3
평균 분자량: 242.27 g/mol
단동위원소 질량: 242.09429431

이름 및 식별자

우선 이름: 2-(Benzyloxy)-3-methoxybenzaldehyde
IUPAC: 3-methoxy-2-phenylmethoxybenzaldehyde
현지명: 2-(벤질록시)-3-메톡시벤잘데하이드
영어명: 2-(BENZYLOXY)-3-METHOXYBENZALDEHYDE
분자식: C15H14O3
분자량: 242.27

이름 및 동의어

2-(benzyloxy)-3-methoxybenzaldehyde2011-06-5DTXSID10361452RefChem:459761DTXCID70312501814-314-82-Benzyloxy-3-methoxybenzaldehyde3-methoxy-2-phenylmethoxybenzaldehydeMFCD00202674Benzaldehyde, 3-methoxy-2-(phenylmethoxy)-2-Benzyloxy-3-methoxy-benzaldehydeBenzaldehyde, 2-(benzyloxy)-3-methoxy-

이름 더 보기

2-(벤질록시)-3-메톡시벤잘데하이드AKOS B004238OTAVA-BB BB70188020062-BENZYLOXY-3-METHYLBENZALDEHYDE-(BENZYLOXY)-3-METHOXYBENZALDEHYDE3-Methoxy-2-(benzyloxy)benzaldehyde2-Benzyloxy-3-methoxybenzaldehyde,98%

3-methoxy-2-(phenylmethoxy)benzaldehyde2-(benzyloxy)-3-methoxybenzenecarbaldehydebenzyl-o-vanillinOprea1_162681Oprea1_847891SCHEMBL1125006benzyloxy-3-methoxy benzaldehydeKXBGOVZWCRLLOR-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 2011-06-5
PubChem CID: 1268087
DTXSID: DTXSID10361452
EC Number: 814-314-8
Nikkaji: J261.131G

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 248

물리화학적 성질

녹는점: 44 · 44-46 °C(lit.)
끓는 점: 190 · 190-195 °C(Press: 3 Torr)
밀도: 1.154 · 1.154±0.06 g/cm3(Predicted)
물리적 상태: solid
InChI: 1S/C15H14O3/c1-17-14-9-5-8-13(10-16)15(14)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKey: KXBGOVZWCRLLOR-UHFFFAOYSA-N
SMILES: COc1cccc(C=O)c1OCc2ccccc2

화학적 성질

Off-white to light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29124900
hazard_code: Xi
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명2-Benzyloxy-3-methoxybenzaldehyde (benzyl-o-vanillin) can be prepared from the reaction of o-vanillin with benzyl bromide in acetone (solvent) and K2CO3 (base) in the presence of tetra-n-butylammonium iodide (catalyst). The dihedral angle between the two benzene rings in 2-benzyloxy-3-methoxybenzaldehyde crystal is 23.33 (6)°. Crystal structure suggests that all O atoms are involved in intra and intermolecular C-HO interactions. It has been reported as key reagent for the synthesis of new anticancer drugs. It is an important pharmacophore in drug discovery. It exhibits anti-proliferative activity in HL60 leukemia cancer cells.