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4'-Cyano-3-phenylpropiophenone , CAS No.60695-02-5
주문 가능
Storage
Room temperature
Shipped In
Normal
Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
보관 조건
Room temperature
배송
Normal
이름과 식별자
정식 스마일
C1=CC=C(C=C1)CCC(=O)C2=CC=C(C=C2)C#N
IUPAC Name
4-(3-phenylpropanoyl)benzonitrile
InChIKey
YMAGLWWQIMRLOA-UHFFFAOYSA-N
INCHI
1S/C16H13NO/c17-12-14-6-9-15(10-7-14)16(18)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11H2
이성체 SMILES
C1=CC=C(C=C1)CCC(=O)C2=CC=C(C=C2)C#N
PubChem CID
12289441
분자량
235.286
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| 분류 | Linear 1,3-diarylpropanoids |
| Subclass | Chalcones and dihydrochalcones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Retro-dihydrochalcones |
| Alternative Parents | Alkyl-phenylketones Butyrophenones Benzoyl derivatives Benzonitriles Aryl alkyl ketones Nitriles Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzonitrile - Benzoyl - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Ketone - Carbonitrile - Nitrile - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Aromatic homomonocyclic compound |
| 설명 | This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. |
| External Descriptors | Not available |
3D 구조
상호 작용 화학 구조 모델
인증서(CoA, COO, BSE/TSE 및 분석 차트)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
화학 및 물리적 특성
| 분자량 | 235.280 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 235.1 Da |
| Monoisotopic Mass | 235.1 Da |
| Topological Polar Surface Area | 40.900 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 313.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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