3-tert-Butyl-2-hydroxybenzaldehyde

HCID 3678675

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 24623-65-2
표준 SMILES: CC(C)(C)c1cccc(C=O)c1O
InChIKey: ROILLNJICXGZQQ-UHFFFAOYSA-N
분자식: C11H14O2
평균 분자량: 178.23 g/mol
단동위원소 질량: 178.09937969

이름 및 식별자

우선 이름: 3-tert-Butyl-2-hydroxybenzaldehyde
IUPAC: 3-tert-butyl-2-hydroxybenzaldehyde
영어명: 3-tert-Butyl-2-hydroxybenzaldehyde
분자식: C11H14O2
분자량: 178.23

이름 및 동의어

3-tert-Butyl-2-hydroxybenzaldehyde24623-65-2DTXSID20394938RefChem:282668DTXCID10345797628-900-43-(tert-butyl)-2-hydroxybenzaldehyde3-tert-ButylsalicylaldehydeBenzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy-MFCD007788773-t-butylsalicylaldehyde3-tert-butyl-2-hydroxy-benzaldehyde

이름 더 보기

3-tert-butyl salicylic aldehyde3-tert-Butylsalicylaldehyde >3-t-Butyl-2-hydroxybenzaldehyde3-tert-butyl-2-hydroxybenzaldehy3-tert-Butyl-2-hydroxybenzaldehyde 96%001ERT-BUTYL-2-HYDROXYBENZALDEHYDE, 96%

SCHEMBL1730392-hydroxy-3-tert.butylbenzaldehydeCS-W017318AS-20056SY0411913-tert-Butyl-2-hydroxybenzaldehyde, 96%B40162-Hydroxy-3-tert-butylbenzaldehyde

데이터베이스 식별자

CAS: 24623-65-2
PubChem CID: 3678675
DTXSID: DTXSID20394938
EC Number: 628-900-4
Nikkaji: J1.070.663G

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 181

물리화학적 성질

끓는 점: 78 · 78-79 °C/1 mmHg (lit.)
밀도: 1.041 g/mL · 1.041 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.544(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름(가용성), DMSO(약간 용해성)
물리적 상태: 기름
산도 계수 (pKa): 9.55 · 9.55±0.10(Predicted)
색상: 연한 노란색에서 밝은 노란색까지
InChI: InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-12)10(9)13/h4-7,13H,1-3H3
InChIKey: ROILLNJICXGZQQ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=CC(C(C)(C)C)=C1O
EPA: 3 · Benzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy- (24623-65-2)

화학적 성질

light yellow liquid

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 42 reports by companies from 5 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
HS 번호: 29125000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-tert-Butyl-2-hydroxybenzaldehyde is used in preparation of coumarin derivative.

일반 설명3-tert-Butyl-2-hydroxybenzaldehyde is a mono-tert-butyl substituted 2-hydroxybenzaldehyde that can be synthesized using ethylbromide and 2-tert-butylphenol.