4-히드록시-3-메틸벤즈알데히드

4-Hydroxy-3-methylbenzaldehyde

HCID 139901CAS 15174-69-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C=O)ccc1O
InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N
분자식: C8H8O2
평균 분자량: 136.15 g/mol
단동위원소 질량: 136.0524295

개요

4-Hydroxy-3-methylbenzaldehyde is a hydroxybenzaldehyde.

이름 및 식별자

우선 이름: 4-Hydroxy-3-methylbenzaldehyde
IUPAC: 4-hydroxy-3-methylbenzaldehyde
현지명: 4-히드록시-3-메틸벤즈알데히드
영어명: 4-Hydroxy-3-methylbenzaldehyde
분자식: C8H8O2
분자량: 136.15

이름 및 동의어

4-Hydroxy-3-methylbenzaldehyde15174-69-3Benzaldehyde, 4-hydroxy-3-methyl-UNII-P8CUX6265JP8CUX6265JDTXSID10164864RefChem:99197DTXCID6087355626-649-5BAKYASSDAXQKKY-UHFFFAOYSA-N4-Hydroxy-3-methyl-benzaldehydeMFCD00012360

이름 더 보기

4-하이드록시-3-메틸벤즈알데하이드4-히드록시-3-메틸벤즈알데히드1-(4-Ethylphenyl)propan-3-one4-Hydroxy-3-methylbenzaldehyde 97%4-Hydroxy-3-Methylbenzaldehyde, 97%+

3-methyl-4-hydroxybenzaldehydeSCHEMBL1429883-methyl-p-hydroxybenzaldehydeCHEBI:1903924-Hydroxy-3-methylbenzaldehyde, 97%AKOS005067737AS-11571BP-13093

데이터베이스 식별자

CAS: 15174-69-3
PubChem CID: 139901
DTXSID: DTXSID10164864
ChEBI: CHEBI:190392
UNII: P8CUX6265J
EC Number: 626-649-5
Nikkaji: J526.377H

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 122

물리화학적 성질

녹는점: 118 · 118-120 °C (lit.)
끓는 점: 250.6 °C · 250.6°C (estimate)
밀도: 1.115 · 1.1150 (rough estimate)
굴절률: 1.509 · 1.5090 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간, 가열), 메탄올(약간)에 용해됨
물리적 상태: 결정성 분말
산도 계수 (pKa): 8.12 · 8.12±0.18(Predicted)
색상: 황백색, 황갈색에서 갈색까지
InChI: InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3
InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C(C)=C1
LogP: 1.807 · 1.807 (est)
NIST: 4 · 4-Hydroxy-3-methylbenzaldehyde(15174-69-3)

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)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
ridadr: PG3
HS 번호: 29124900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Hydroxy-3-methylbenzaldehyde was used in the preparation of a new series of benzothiazole schiff bases which display antitumor activity against cervical cancer. Also used in the synthesis of novel pyrimidine derivatives which possess antibacterial properties against gram-positive and gram-negative bacteria.