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2-(4-CYANOPHENYL)-1 3-DIOXOLANE , CAS No.66739-89-7
注文可能
Storage
Room temperature
Why this grade
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
保管条件
Room temperature
名前と識別子
カノニカル・スマイル
C1COC(O1)C2=CC=C(C=C2)C#N
IUPAC Name
4-(1,3-dioxolan-2-yl)benzonitrile
InChIKey
AQXQCWAXQJVTKU-UHFFFAOYSA-N
INCHI
1S/C10H9NO2/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,10H,5-6H2
異性体SMILES
C1COC(O1)C2=CC=C(C=C2)C#N
PubChem CID
2778428
分子量
175.18
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
- 分類 Benzene and substituted derivatives
- Subclass Benzonitriles
- 分類 Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| 分類 | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | 1,3-dioxolanes Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzonitrile - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| 説明 | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| 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 | 175.180 g/mol |
|---|---|
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 175.063 Da |
| Monoisotopic Mass | 175.063 Da |
| Topological Polar Surface Area | 42.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 206.000 |
| 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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