기본 정보
- CAS
1212316-07-8- 표준 SMILES
COC(=O)C1=C(O)C(C(=O)OC)C(c2ccccc2F)C(C#N)(C#N)C1c1ccc(C)cc1- InChIKey
IEEUZSVOEVZJAU-UHFFFAOYSA-N- 분자식
- C25H21FN2O5
- 평균 분자량
- 448.4 g/mol
- 단동위원소 질량
- 448.14344994
이름 및 식별자
- 우선 이름
- Dimethyl 5,5-dicyano-4-(2-fluorophenyl)-2-hydroxy-6-(4-methylphenyl)-1-cyclohexene-1,3-dicarboxylate
- IUPAC
- dimethyl 5,5-dicyano-4-(2-fluorophenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
- 영어명
- DIMETHYL 5,5-DICYANO-4-(2-FLUOROPHENYL)-2-HYDROXY-6-(4-METHYLPHENYL)-1-CYCLOHEXENE-1,3-DICARBOXYLATE
- 분자식
- C25H21FN2O5
- 분자량
- 448.44
이름 및 동의어
1212316-07-81,3-dimethyl 5,5-dicyano-4-(2-fluorophenyl)-2-hydroxy-6-(4-methylphenyl)cyclohex-1-ene-1,3-dicarboxylatedimethyl 5,5-dicyano-4-(2-fluorophenyl)-2-hydroxy-6-(4-methylphenyl)-1-cyclohexene-1,3-dicarboxylatedimethyl 5,5-dicyano-4-(2-fluorophenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylateAKOS0050910543X-0802SR-01000307234SR-01000307234-11,3-dimethyl5,5-dicyano-4-(2-fluorophenyl)-2-hydroxy-6-(4-methylphenyl)cyclohex-1-ene-1,3-dicarboxylate1-Cyclohexene-1,3-dicarboxylic acid, 5,5-dicyano-4-(2-fluorophenyl)-2-hydroxy-6-(4-methylphenyl)-, 1,3-dimethyl ester
데이터베이스 식별자
- CAS
1212316-07-8- PubChem CID
- 54698825
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 120 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 888
물리화학적 성질
- 끓는 점
- 622.1 · 622.1±55.0 °C(Predicted)
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.5 · 4.50±1.00(Predicted)
화학 및 산업
공급사3 곳
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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