Allylbenzene - ≥99% , CAS No.300-57-2

CAS: 300-57-2 Cat. No.: A398241 Molecular Weight: 118.18 Beilstein Registry Number: 1098501 EC Number: 206-095-7

GRADE & PURITY ≥99%

Synonyms

3-Phenyl-1-propene | FD14063 | UNII-3VT7C9MEQ9 | Benzene, 2-propenyl- | F0001-0925 | (prop-2-en-1-yl)benzene | STL268883 | 2-Propen-1-yl-benzene | Benzene, 2-propen-1-yl- | 3VT7C9MEQ9 | EINECS 206-095-7 | DTXSID00861855 | NSC18609 | NSC-18609 | Allylbenze

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Phenyl-1-propene | FD14063 | UNII-3VT7C9MEQ9 | Benzene, 2-propenyl- | F0001-0925 | (prop-2-en-1-yl)benzene | STL268883 | 2-Propen-1-yl-benzene | Benzene, 2-propen-1-yl- | 3VT7C9MEQ9 | EINECS 206-095-7 | DTXSID00861855 | NSC18609 | NSC-18609 | Allylbenze

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C=CCC1=CC=CC=C1
• IUPAC Name: prop-2-enylbenzene
• InChIKey: HJWLCRVIBGQPNF-UHFFFAOYSA-N
• INCHI: 1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
• Isomeric SMILES: C=CCC1=CC=CC=C1
• WGK Germany: 3
• RTECS: CY2275000
• UN Number: 3295
• Molecular Weight: 118.18
• Beilstein: 1098501
• Reaxy-Rn: 1098501
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098501&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Cyclic olefins
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Saccharomyces cerevisiae (19171 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol, ether, benzene, insoluble in water
• Refractive Index: 1.511
• Flash Point(°F): 92 °F
• Flash Point(°C): 33℃
• Boil Point(°C): 156-157°C
• Melt Point(°C): 557 °C
• Molecular Weight: 118.180 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 118.078 Da
• Monoisotopic Mass: 118.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 78.000
• 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

References

1. Dong Li, Kaixuan Wang, Jiahong Tang, Yizhou Zhao, Hanan Elhaes, Muhammad Tahir, Medhat A. Ibrahim, Yujing Li.  (2022)  Efficient photosensitized singlet oxygen generation in two-dimensional perovskite nanosheets via energy transfer.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2022.155991]

2. Dingxuan Ma, Yaowen Zhang, Huihui Zhao, Kang Liu, Lei Wang.  (2021)  Directing two copper porphyrin based polymers as highly efficient heterogeneous catalysts for styrene oxidation.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2021.151363]

3. Gaoyi Yi, Jingxia He, Baian Ji, Die Gao, Kailian Zhang, Lujun Wang, Jing Zeng, Zhining Xia, Qifeng Fu.  (2020)  Solvothermal-assisted in situ rapid growth of octadecylamine functionalized polydopamine-based permanent coating as stationary phase for open-tubular capillary electrochromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:32822976] [10.1016/j.chroma.2020.461436]

4. Yingpeng Huo, Jiwen Hu, Yuanyuan Tu, Zhenzhu Huang, Shudong Lin, Yangfei Hu, Chao Feng.  (2020)  Platinum-Imidazolyl Schiff Base Complexes Immobilized in Periodic Mesoporous Organosilica Frameworks as Catalysts for Hydrosilylation.  APPLIED ORGANOMETALLIC CHEMISTRY,  34  (8): (e5697).  [PMID:] [10.1002/aoc.5697]

5. Hui Lin, Yanhong Tang, Shuang Dong, Ruibo Lang, Hongge Chen.  (2020)  A new monooxygenase from Herbaspirillum huttiense catalyzed highly enantioselective epoxidation of allylbenzenes and allylic alcohols.  Catalysis Science & Technology,  10  (7): (2145-2151).  [PMID:] [10.1039/D0CY00081G]

6. Xueping Tao, Mengting Su, Panpan Chen, Meiting Yan, Dan Wang, Lan Xia, Li Rao, Zhining Xia, Qifeng Fu.  (2024)  Zirconium(IV) coordination-mediated rapid and versatile post-modification of polydopamine coating as stationary phase for open-tubular capillary electrochromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:39378618] [10.1016/j.chroma.2024.465415]

7. Dan Wang, Yuanmin Gong, Meiting Yan, Jiaqi Chen, Xueping Tao, Yang Zhou, Yan Ma, Li Rao, Panpan Chen, Qifeng Fu.  (2025)  Self-polymerization-driven high-purity hydrophobic carbon dots incorporated monolithic columns for high-selectivity reversed-phase capillary liquid chromatography.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.113665]

8. Fengting Hao, Zhaochun Liu, Pengcheng Huang, Wenqian Fu, Jie Ren, Lu Fan, Wei Chen, Tiandi Tang.  (2025)  Shape-selective zeolite catalysis for the tandem reaction of aromatic alcohol dehydration isomerization to internal alkene.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2025.116221]