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Ethyl 4-(2-cyanophenyl)benzoate - ≥97% , CAS No.501427-88-9
注文可能
GRADE & PURITY ≥97%
Storage
Room temperature
Why this grade
≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships 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
仕様と純度
≥97%
保管条件
Room temperature
純度
≥97%
名前と識別子
カノニカル・スマイル
CCOC(=O)C1=CC=C(C=C1)C2=CC=CC=C2C#N
IUPAC Name
ethyl 4-(2-cyanophenyl)benzoate
InChIKey
TVVQJLZUDQSXEA-UHFFFAOYSA-N
INCHI
1S/C16H13NO2/c1-2-19-16(18)13-9-7-12(8-10-13)15-6-4-3-5-14(15)11-17/h3-10H,2H2,1H3
異性体SMILES
CCOC(=O)C1=CC=C(C=C1)C2=CC=CC=C2C#N
PubChem CID
70700043
分子量
251.28
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 Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| 分類 | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenylcarbonitriles |
| Alternative Parents | Benzoic acid esters Benzoyl derivatives Benzonitriles Carboxylic acid esters Nitriles Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Biphenylcarbonitrile - Benzoate ester - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound |
| 説明 | This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group. |
| External Descriptors | Not available |
3 D構造
インタラクティブ化学構造モデル
証明書（CoA、COO、BSE/TSEと分析図）
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
化学的性質と物理的性質
| 分子量 | 251.280 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 251.095 Da |
| Monoisotopic Mass | 251.095 Da |
| Topological Polar Surface Area | 50.100 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 349.000 |
| 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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