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(2E)-3-(4-Bromophenyl)-3-chloroacrylaldehyde - ≥95% , CAS No.161891-31-2
注文可能
GRADE & PURITY ≥95%
Storage
Room temperature
Why this grade
≥95% 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
≥95%
保管条件
Room temperature
純度
≥95%
名前と識別子
カノニカル・スマイル
C1=CC(=CC=C1C(=CC=O)Cl)Br
IUPAC Name
(E)-3-(4-bromophenyl)-3-chloroprop-2-enal
InChIKey
BMEIVZSKOZFHRN-WEVVVXLNSA-N
INCHI
1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H/b9-5+
異性体SMILES
C1=CC(=CC=C1/C(=C\C=O)/Cl)Br
PubChem CID
28065297
分子量
245.5
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 |
| 分類 | Cinnamaldehydes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamaldehydes |
| Alternative Parents | Styrenes Bromobenzenes Aryl bromides Vinylogous halides Vinyl chlorides Chloroalkenes Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Aldehydes |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamaldehyde - Styrene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Vinyl chloride - Chloroalkene - Vinyl halide - Haloalkene - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aldehyde - Aromatic homomonocyclic compound |
| 説明 | This compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. |
| 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 | 245.500 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 243.929 Da |
| Monoisotopic Mass | 243.929 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 183.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
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