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4-(Ethylsulfanyl)benzonitrile - ≥97% , CAS No.86047-01-0
주문 가능
GRADE & PURITY ≥97%
Storage
Room temperature
Shipped In
Normal
Why this grade
≥97% 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
사양 및 순도
≥97%
보관 조건
Room temperature
배송
Normal
순수함
≥97%
이름과 식별자
| 정식 스마일 | CCSC1=CC=C(C=C1)C#N |
|---|---|
| IUPAC Name | 4-ethylsulfanylbenzonitrile |
| InChIKey | DPBHJRQNISIVHM-UHFFFAOYSA-N |
| INCHI | 1S/C9H9NS/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6H,2H2,1H3 |
| 분자량 | 163.24 |
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
- 분류 Benzene and substituted derivatives
- Subclass Benzonitriles
- 분류 Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| 분류 | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Thiophenol ethers Alkylarylthioethers Sulfenyl compounds Nitriles Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aryl thioether - Thiophenol ether - Benzonitrile - Alkylarylthioether - Sulfenyl compound - Thioether - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound |
| 설명 | 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 |
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 | 163.240 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 163.046 Da |
| Monoisotopic Mass | 163.046 Da |
| Topological Polar Surface Area | 49.100 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 150.000 |
| 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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