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Benzene,1-ethenyl-2-ethynyl- structure
Benzene,1-ethenyl-2-ethynyl- structure

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