2,4-비스(알파,알파-다이메틸벤질)페놀

2,4-Dicumylphenol

HCID 76013CAS 2772-45-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1
InChIKey: FMUYQRFTLHAARI-UHFFFAOYSA-N
분자식: C24H26O
평균 분자량: 330.5 g/mol
단동위원소 질량: 330.19836545

개요

an antihistaminic agent; structure in first source

이름 및 식별자

우선 이름: 2,4-Dicumylphenol
IUPAC: 2,4-bis(2-phenylpropan-2-yl)phenol
현지명: 2,4-비스(알파,알파-다이메틸벤질)페놀
영어명: 2,4-Bis(alpha,alpha-dimethylbenzyl)phenol
분자식: C24H26O
분자량: 330.46

이름 및 동의어

2772-45-42,4-Bis(alpha,alpha-dimethylbenzyl)phenol2,4-Bis(1-methyl-1-phenylethyl)phenol2,4-DicumylphenolPhenol, 2,4-bis(1-methyl-1-phenylethyl)-DTXSID70292419U10Z6U3JPDTXCID909241AH5 phenol cpdRefChem:82218220-466-02,4-bis(2-phenylpropan-2-yl)phenol

이름 더 보기

2,4-비스(알파,알파-다이메틸벤질)페놀2,4-Bis(2,4-dibutanol2,4 DI-CUMYLPHENOL2,4-Bis(α,α-dimethyL2,4-bis(α,α-dimethylbenzyl)phenol2,4-Bis(α,α-dimethylbenzyl)phenol2,4-BIS(ALPHA,ALPHA-DIMETHYLBENZYL)

2,4-Di-alpha-cumylphenolMFCD001912422,4-Bis(|A,|A-dimethylbenzyl)phenolAKOS001017927NCGC00247990-02NCGC00247990-03Z56812043CAS-2772-45-4

데이터베이스 식별자

CAS: 2772-45-4
PubChem CID: 76013
DTXSID: DTXSID7029241
ChEMBL: CHEMBL3183863
UNII: 9U10Z6U3JP
EC Number: 220-466-0
Nikkaji: J299.227B

물성

구조 계산 물성

XLogP: 7.2
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 25
형식 전하: 0
복잡도: 412

실험 및 물리화학적 성질

Chemical ClassesUV filter

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionOther Solid; Liquid

Collision Cross Section171.9 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID7029241]

물리화학적 성질

녹는점: 63 · 63-65 °C(lit.)
끓는 점: 206 °C15 · 206 °C15 mm Hg(lit.)
밀도: 1.063 · 1.063
굴절률: 1.638 · 1.6380 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 10.71 · 10.71±0.10(Predicted)
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3
InChIKey: FMUYQRFTLHAARI-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C(C)(C2=CC=CC=C2)C)C=C1C(C)(C1=CC=CC=C1)C
EPA: 2 · 2,4-Bis(1-methyl-1-phenylethyl)phenol (2772-45-4)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Warning

H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, 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

Regulatory Information · 3건

Phenol, 2,4-bis(1-methyl-1-phenylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1-methyl-1-phenylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 08-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17219

Phenol, 2,4-bis(1-methyl-1-phenylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2 (95.2%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2907.19.8000
risk_code: 26-27-36/39-36
hazard_code: Xi
safety_code: 26-27-28-36/39
기존화학 물질: 2004-3-2610
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

U.S. Production2023: 1,000,000 - <8,500,000 lb

Consumer UsesAntioxidant

Industry UsesUV stabilizer

General Manufacturing Information · 2건

Plastics Material and Resin Manufacturing

Phenol, 2,4-bis(1-methyl-1-phenylethyl)-: ACTIVE

응용 분야 · 2건

용도UV Stabilizer and Antioxidant Intermediate

일반 설명2,4-Bis(α,α-dimethylbenzyl)phenol is reported to possess antihistaminic activity. Structure of 2,4-bis(α,α-dimethylbenzyl)phenol is reported to have a torsion angle of 129.95(13)° for the C-C bond that connects the benzyl carbon to the phenol ring ortho to the OH group.