4-페닐시클로헥사논

4-Phenylcyclohexanone

HCID 78605CAS 4894-75-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CCC(c2ccccc2)CC1
InChIKey: YKAYMASDSHFOGI-UHFFFAOYSA-N
분자식: C12H14O
평균 분자량: 174.24 g/mol
단동위원소 질량: 174.10446507

이름 및 식별자

우선 이름: 4-Phenylcyclohexanone
IUPAC: 4-phenylcyclohexan-1-one
현지명: 4-페닐시클로헥사논
영어명: 4-Phenylcyclohexanone
분자식: C12H14O
분자량: 174.24

이름 및 동의어

4-Phenylcyclohexanone4894-75-1Cyclohexanone, 4-phenyl-EINECS 225-517-0DTXSID80197644NSC 28473RefChem:526418DTXCID40120135225-517-04-phenylcyclohexan-1-one4-phenyl-1-cyclohexanone4-phenyl-cyclohexanone

이름 더 보기

4-페닐시클로헥사논TIMTEC-BB SBB008578Phenylcyclohexanone4-Phenylcyclohexanone>4-Phenylcyclohexanone 98%4-Phenylcyclohexane-1-one4-Phenylcyclohexanone, 99%+4-PHENYLCYCLOHEXANONE, 98+%

MFCD000016414-phenylcyclo-hexanone4-Phenylcyclohexanone; NSC 284734-Phenyl-1-cyclohexanone; 4-Phenylcyclohexanone; NSC 28473;NSC28473Enamine_0054964-phenyl-cyclohexan-1-oneSCHEMBL76840

데이터베이스 식별자

CAS: 4894-75-1
PubChem CID: 78605
DTXSID: DTXSID80197644
EC Number: 225-517-0
Nikkaji: J80.919E

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 170

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesChemical structure

Vapor Pressure0.00233 [mmHg]

Physical DescriptionWhite or cream powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 73 · 73-77 °C (lit.)
끓는 점: 158 · 158-160°C 16mm
밀도: 0.97 g/cm3 · 0.97 g/cm3 (25℃)
굴절률: 1.5363 · 1.5363 (estimate)
인화점: 100 °C · 100°C
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 결정성 분말
색상: 흰색에서 황백색까지
수용성: 약간 용해됨
BRN: 2045904 · 2045904
InChI: InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey: YKAYMASDSHFOGI-UHFFFAOYSA-N
SMILES: C1(=O)CCC(C2=CC=CC=C2)CC1

화학적 성질

white to off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationCyclohexanone, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Cyclohexanone.

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

wgk: 3
HS 번호: 29143900
hazard_code: Xi
safety_code: 22-24/25
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Phenylcyclohexanone is used in the synthesis of CCR2 antagonists for the treatment of rheumatoid arthritis, atherosclerosis and other disease states. Also used in the preparation of coumarins via dehydrogenation and Heck coupling reactions.

일반 설명4-Phenylcyclohexanone undergoes Ruthenium-catalyzed reaction with tributylamine to yield 2-butyl-4-phenylcyclohexanone and 2,6-dibutyl-4-phenylcyclohexanone. Wittig reaction of 4-phenylcyclohexanone with (carbethoxymethylene)triphenylphosphorane under microwave irradiation has been investigated.