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Cyclohexene, 1-bromo-2-(2-methyl-1-propenyl)- structure
Cyclohexene, 1-bromo-2-(2-methyl-1-propenyl)- structure

Cyclohexene, 1-bromo-2-(2-methyl-1-propenyl)-

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-tritylimidazol-4-yl)propanoic acid
CAS No.:109425-51-6
Molecular Weight:619.70800
1. Names and Identifiers
1.1 Name
Cyclohexene, 1-bromo-2-(2-methyl-1-propenyl)-
1.2 Synonyms

1-Bromo-2-(2-methylprop-1-en-1-yl)cyclohex-1-ene 94223-23-1 ACMC-20lyhl CTK3F5157 Cyclohexene, 1-bromo-2-(2-methyl-1-propenyl)- DTXSID30538003

1.3 CAS No.
109425-51-6
1.4 CID
11422193
1.5 Molecular Formula
C14H11FO3 (isomer)
1.6 Inchi
InChI=1S/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-43(27-41-31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1
1.7 InChkey
XXMYDXUIZKNHDT-QNGWXLTQSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)CC(C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
1.9 Isomers Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)C[C@@H](C(=O)O)NC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57
2. Properties
2.1 Melting Point
150-155°C(lit.)
2.2 Vapour
7.59E-28mmHg at 25°C
2.3 Refractive Index
97 ° (C=5, CHCl3)
2.4 Alpha
+86.0 °(D/25)(c=5%inCHCl3)
3. Safety and Handling
3.1 Risk Statements
R36/37/38
3.2 Safety Statements
S26
4. 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

5. Computational chemical data
  • Molecular Weight:619.70800g/mol
  • Molecular Formula:C14H11FO3
  • Compound Is Canonicalized:True
  • Exact Mass:619.247
  • Monoisotopic Mass:619.247
  • Complexity:967
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:93.4A^2
  • Heavy Atom Count:47
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/OAAAAAAAAAAAAAAAAAAAAeIAAAAwYMGDAAAAAGAB1AAAHgAQCAAADajhngY9mJfMFgCo AzT3fACCgC0xEqAJ2IG4dImKaDLA2TGcYAhs1gPYyCe80fIOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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