CAS 618-45-1 3-Isopropylphenol (HCID 12059)

개요

m-isopropylphenol has been reported in Thujopsis dolabrata and Chamaecyparis obtusa var. formosana with data available.

이름 및 식별자

우선 이름: 3-Isopropylphenol
IUPAC: 3-propan-2-ylphenol
현지명: 3-이소프로필페놀
영어명: 3-Isopropylphenol
분자식: C9H12O
분자량: 136.19

이름 및 동의어

3-Isopropylphenol618-45-1M-ISOPROPYLPHENOLm-Cumenol3-propan-2-ylphenolPhenol, m-isopropyl-Phenol, 3-(1-methylethyl)-DTXSID0044571meta-isopropylphenolERD00478GHNSC-2209DTXCID8024571

이름 더 보기

3-이소프로필페놀m-isopropyl-phenoNSC 22093-IsopropyL3-HYDROXYCUMOLm-Hydroxycumene3-HYDROXYCUMENEThymol Impurity 11

RefChem:911455210-551-03-(1-Methylethyl)phenol3-(propan-2-yl)phenolPropofol EP Impurity FISOPROPYLPHENOL, META3-isopropyl-phenolMFCD00002301

데이터베이스 식별자

CAS: 618-45-1、90480-88-9
PubChem CID: 12059
DTXSID: DTXSID0044571
ChEMBL: CHEMBL449684
UNII: ERD00478GH
EC Number: 210-551-0
Nikkaji: J44.156B

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 98.9

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Collision Cross Section132.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044571]

물리화학적 성질

녹는점: 25 °C · 25 °C(lit.)
끓는 점: 228 °C · 228 °C(lit.)
밀도: 0.994 g/mL · 0.994 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.526(lit.)
인화점: 220 °F · 220 °F
저장 조건: -20 °C · -20°C
용해도: 클로로포름(난용성), 에틸아세테이트(소량으로 용해), 메탄올(난용성)
산도 계수 (pKa): 10.03 · 10.03±0.10(Predicted)
물리적 상태: 액체
색상: 흰색에서 갈색으로
안정성: 감광성
InChI: InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
InChIKey: VLJSLTNSFSOYQR-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(C(C)C)=C1
LogP: 2.851 · 2.851 (est)
EPA: m-Isopropylphenol (618-45-1)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 10.4% (14 of 134) of reports.

Danger

H302 (88.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 134 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Phenol, 3-(1-methylethyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Phenol, 3-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Propyl and butyl phenols

Hazard Classes and CategoriesAcute Tox. 4 (88.8%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: SL5800000
ridadr: UN 2430 8/PG 2
HS 번호: 2907199090
risk_code: 22-34
hazard_code: C,Xn
safety_code: 26-28-36/37/39-45-27
포장분류: III
위험 등급: 8
기존화학 물질: KE-21739
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationPhenol, 3-(1-methylethyl)-: ACTIVE

응용 분야 · 2건

용도3-Isopropylphenol is an impurity of Propofol (P829750).

일반 설명3-Isopropylphenol (3IPP), also known as m-isopropylphenol, is an alkylphenol. Its toxic impact on aquatic life has been assessed. The gasification of 3-IPP with the help of supported noble metal catalysts in supercritical water at different values of water density has been investigated. Its molar enthalpy of vaporization has been evaluated.