기본 정보
- 표준 SMILES
CC(C)Oc1ccccc1O- InChIKey
ZNCUUYCDKVNVJH-UHFFFAOYSA-N- 분자식
- C9H12O2
- 평균 분자량
- 152.19 g/mol
- 단동위원소 질량
- 152.08372962
개요
2-isopropoxyphenol is a member of phenols and an aromatic ether.
이름 및 식별자
- 우선 이름
- 2-Isopropoxyphenol
- IUPAC
- 2-propan-2-yloxyphenol
- 영어명
- 2-Isopropoxyphenol
- 분자식
- C9H12O2
- 분자량
- 152.19
이름 및 동의어
2-Isopropoxyphenol4812-20-8O-ISOPROPOXYPHENOL2-(propan-2-yloxy)phenolPhenol, 2-(1-methylethoxy)-2-(1-Methylethoxy)phenolDTXSID5041431X51P4UE6X7DTXCID3021431CHEBI:38547RefChem:473869225-379-1
이름 더 보기
propoxurphenol2-IsopropoxyphThymol Impurity?382-Isopropoxyphenol-d72-Isopropoxyphenol,97%2-ISOPROPOXYPHENOL 97%
2-propan-2-yloxyphenol2-isopropyloxyphenolPhenol, 2-isopropoxyCatechol monoisopropyl etherMFCD000021841-Hydroxy-2-isopropoxybenzene2-(1-Methylethoxy)-Phenol2-IPP
데이터베이스 식별자
- CAS
28801-34-5、4812-20-8- PubChem CID
- 20949
- DTXSID
DTXSID5041431- ChEMBL
CHEMBL3182286- ChEBI
CHEBI:38547- UNII
- X51P4UE6X7
- EC Number
- 225-379-1
- Nikkaji
- J236.627D
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 29.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 112
실험 및 물리화학적 성질
LogP
2.09
2.09
Boiling Point100 - 102 °C
Physical DescriptionSolid
물리화학적 성질
- 끓는 점
- 100 · 100-102 °C/11 mmHg (lit.)
- 밀도
- 1.03 g/mL · 1.03 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.514(lit.)
- 인화점
- 190 °F · 190 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 9.99 · 9.99±0.35(Predicted)
- 색상
- 투명하고 밝은 노란색에서 밝은 적갈색까지
- 수용성
- 물에 용해됩니다.
- BRN
- 1937063 · 1937063
- InChI
- 1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
- InChIKey
- ZNCUUYCDKVNVJH-UHFFFAOYSA-N
- SMILES
- CC(C)Oc1ccccc1O
- NIST
- 2 · 2-Isopropoxyphenol(4812-20-8)
- EPA
- 2 · 2-Isopropoxyphenol (4812-20-8)
화학적 성질
clear light yellow to light red-brown liquid
안전 및 규제
GHS 분류
GHS Classification
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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Phenol, 2-(1-methylethoxy)-
Hazard Traits - Hazard Trait Undefined
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29095090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-37/39-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
General Manufacturing InformationPhenol, 2-(1-methylethoxy)-: ACTIVE
응용 분야
개요2-Isopropoxyphenol is prepared by monoetherification of catechol with isopropyl halides in the presence of alkali-metal salts and either a phase transfer catalyst or a polyhydroxyalkyl monoether in an autoclave. This compound is the starting material for the synthesis of the pesticide Propoxur (2-isopropoxyphenyl methylcarbamate).
용도2-Isopropoxyphenol was used as a target chemical in developing a method to measure the urinary phenolic metabolites of pesticides.
일반 설명2-Isopropoxyphenol is a metabolite of propoxur.
상·하류 제품 정보
상류 원료
하류 제품
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