5-페닐사이클로헥산-1,3-디온

1,3-Cyclohexanedione, 5-phenyl-

HCID 568962CAS 493-72-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CC(=O)CC(c2ccccc2)C1
InChIKey: UPPYKNLSSLIIAZ-UHFFFAOYSA-N
분자식: C12H12O2
평균 분자량: 188.22 g/mol
단동위원소 질량: 188.08372962

이름 및 식별자

우선 이름: 1,3-Cyclohexanedione, 5-phenyl-
IUPAC: 5-phenylcyclohexane-1,3-dione
현지명: 5-페닐사이클로헥산-1,3-디온
영어명: 5-Phenylcyclohexane-1,3-dione
분자식: C12H12O2
분자량: 188.22

이름 및 동의어

5-Phenylcyclohexane-1,3-dione493-72-11,3-Cyclohexanedione, 5-phenyl-DTXSID50876772RefChem:414180DTXCID101014865639-396-05-Phenyl-1,3-cyclohexanedioneMFCD00051846Bionet2_0010375-phenyl-cyclohexane-1,3-dione5-phenylcyclohexan-1,3-dione

이름 더 보기

5-페닐사이클로헥산-1,3-디온ASISCHEM C66298RARECHEM AR PA 00395-phenyl-1,3-cyclohexyldione1,3-Dioxo-5-phenylcyclohexane1,3-Cyclohexanedione,5-phenyl-5-Phenylcyclohexane-1,3-dione98%5-Phenyl-1,3-cyclohexanedione,96%5-Phenyl-1,3-cyclohexanedione 96%

5phenylcyclohexane-1, 3-dione5-phenyl-cyclohexane-1, 3-dioneHMS1366P03HMS2600G08CS-W004743SMR000312170EN300-11316212H-914

데이터베이스 식별자

CAS: 493-72-1
PubChem CID: 568962
DTXSID: DTXSID50876772
ChEMBL: CHEMBL1448118
EC Number: 639-396-0
Nikkaji: J502.186C

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 223

물리화학적 성질

녹는점: 188 °C · 188 °C (lit.)
끓는 점: 283.23 °C · 283.23°C (rough estimate)
밀도: 1.075 · 1.0750 (rough estimate)
굴절률: 1.601 · 1.6010 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 4.92 · 4.92±0.20(Predicted)
색상: Faint yellow to light yellow
BRN: 1103470 · 1103470
InChI: 1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey: UPPYKNLSSLIIAZ-UHFFFAOYSA-N
SMILES: O=C1CC(CC(=O)C1)c2ccccc2
EPA: 1 · 1,3-Cyclohexanedione, 5-phenyl- (493-72-1)

화학적 성질

slightly yellow to yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29143990
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도5-Phenyl-1,3-cyclohexanedione may be used:in the synthesis of hexahydrobenzo[a]phenanthridin-4-one derivatives via condensation with N-arylmethylene-2-naphthylaminesin the preparation of benzophenanthridine derivatives in the preparation of iodonium betaine in the synthesis of various 2H-pyrans by iodine-catalyzed reactions

일반 설명5-Phenyl-1,3-cyclohexanedione is a 1,3-diketone. Reaction of 5-phenyl-1,3-cyclohexanedione with N-substituted isatins in pyrindine has been investigated.