4-벤질옥시벤즈알데히드

Benzaldehyde, 4-(phenylmethoxy)-

HCID 78109CAS 4397-53-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZVTWZSXLLMNMQC-UHFFFAOYSA-N
분자식: C14H12O2
평균 분자량: 212.24 g/mol
단동위원소 질량: 212.08372962

이름 및 식별자

우선 이름: Benzaldehyde, 4-(phenylmethoxy)-
IUPAC: 4-phenylmethoxybenzaldehyde
현지명: 4-벤질옥시벤즈알데히드
영어명: 4-Benzyloxybenzaldehyde
분자식: C14H12O2
분자량: 212.24

이름 및 동의어

4-Benzyloxybenzaldehyde4-(Benzyloxy)benzaldehyde4397-53-9Benzaldehyde, 4-(phenylmethoxy)-Benzaldehyde, p-(benzyloxy)-p-(Benzyloxy)benzaldehydeNSC 28298NSC 131669DTXSID5063441EINECS 224-527-24-(phenylmethoxybenzaldehydeRefChem:561363

이름 더 보기

4-벤질옥시벤즈알데히드AKOS AU36-M28ASISCHEM R39515AKOS BBS-00003143TIMTEC-BB SBB0005264-BenzyloxybenzaldehOTAVA-BB BB7018801949LABOTEST-BB LT00233210

DTXCID7040287Benzaldehyde, p-(benzyloxy)-(8CI)224-527-24-(Phenylmethoxy)benzaldehyde4-phenylmethoxybenzaldehydep-benzyloxybenzaldehyde151896-98-9MFCD00003387

데이터베이스 식별자

CAS: 4397-53-9
PubChem CID: 78109
DTXSID: DTXSID5063441
ChEMBL: CHEMBL58010
UNII: T6NE7S92Z9
EC Number: 224-527-2
Nikkaji: J205.777H

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 201

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 71 · 71-74 °C (lit.)
끓는 점: 197 · 197-199 °C (11 mmHg)
밀도: 1.1035 · 1.1035 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
인화점: 197 · 197-199°C/20mm
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간), 에틸아세테이트(적게)에 용해됨
물리적 상태: 결정성 분말
색상: 크림색에서 노란색까지
수용성: 불용성
BRN: 1242385 · 1242385
InChI: 1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
InChIKey: ZVTWZSXLLMNMQC-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(OCc2ccccc2)cc1
LogP: 3.36 · 3.360 (est)
NIST: 4 · Benzyl 4-formylphenyl ether(4397-53-9)
EPA: 4 · Benzaldehyde, 4-(phenylmethoxy)- (4397-53-9)

화학적 성질

creamish to yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzaldehyde, 4-(phenylmethoxy)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29124900
safety_code: 24/25
위험 등급: IRRITANT
F 고인화성물질: 9-23
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzaldehyde, 4-(phenylmethoxy)-: ACTIVE

응용 분야

용도4-Benzyloxybenzaldehyde is a position isomer of the adenylyl cyclase activator 2-Benzyloxybenzaldehyde. 4-Benzyloxybenzaldehyde also has much less potent anticancer activity against HL-60 cells that i ts isomeric counterpart.

일반 설명4-(Benzyloxy)benzaldehyde was used in the synthesis of (5-fluoro-(2R*,3S*)-2,3-bis(4-hydroxyphenyl)pentanenitrile),an estrogen receptor β-selective ligand.