Benzene,1-ethenyl-2-ethynyl-
- Iupac Name：(2S)-2-acetamido-4-methylpentanoic acid;(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
- CAS No.: 141109-12-8
- Molecular Weight：516.635
- Modify Date.: 2021-08-10 17:56
1. Names and Identifiers
- 1.1 Name
- Benzene,1-ethenyl-2-ethynyl-
- 1.2 Synonyms
(2-Vinylphenyl)acetylene (2-Vinylphenyl)ethyne 1-Ethenyl-2-ethynylbenzene 1-ethynyl-2-vinylbenzene 2-ethynylstyrene BENZENE, 1-ETHENYL-2-ETHYNYL- CTK5G8385 DTXSID40546119 o-Ethynylstyrene Styrene,o-ethynyl- (6CI,7CI)
- 1.3 CAS No.
- 141109-12-8
- 1.4 CID
- 51066603
- 1.5 Molecular Formula
- C11H13ClO2 (isomer)
- 1.6 Inchi
- InChI=1S/C20H25NO4.C8H15NO3/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5(2)4-7(8(11)12)9-6(3)10/h5-6,10-12,16,21H,7-9H2,1-4H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t16-;7-/m10/s1
- 1.7 InChkey
- LMGYIXCUQYTPKM-NDOMUHJGSA-N
- 1.8 Canonical Smiles
- CC(C)CC(C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC
- 1.9 Isomers Smiles
- CC(C)C[C@@H](C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC
2. Properties
- 3.1 Precise Quality
- 516.28400
- 3.1 PSA
- 115.35000
- 3.1 logP
- 4.49200
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computational chemical data
- Molecular Weight: 516.635g/mol
- Molecular Formula: C11H13ClO2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 516.28355162
- Monoisotopic Mass: 516.28355162
- Complexity: 584
- Rotatable Bond Count: 10
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 8
- Topological Polar Surface Area: 115
- Heavy Atom Count: 37
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQCAAADSzBmAYyDoLABgCIAiHSGACCCAAgIAAIiIGOjIgPJjKEsTuEcCpk1hGaqAe40PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==
6. Realated Product Infomation
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