(1R,2R)-[1,2-Cyclohexanediamino-N,N''-bis(4-bromobenzyl)allylchlorosilane - ≥98% , CAS No.546084-25-7

CAS: 546084-25-7 Cat. No.: R281784 Molecular Weight: 554.82 EC Number: 633-708-9 PubChem CID: 10415272

GRADE & PURITY ≥98%

Synonyms

(3Ar,7aR)-1,3-bis[(4-bromophenyl)methyl]-2-chloro-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazasilole | (1R,2R)-[1,2-Cyclohexanediamino-N,N'-bis(4-bromobenzyl)allylchlorosilane | MFCD10567380 | (1R,2R)-[1,2-Cyclohexanediamino-N,N'-bis(4-bromob

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(3Ar, 7aR)-1, 3-bis[(4-bromophenyl)methyl]-2-chloro-2-prop-2-enyl-3a, 4, 5, 6, 7, 7a-hexahydrobenzo[d][1, 3, 2]diazasilole | (1R, 2R)-[1, 2-Cyclohexanediamino-N, N'-bis(4-bromobenzyl)allylchlorosilane | MFCD10567380 | (1R, 2R)-[1, 2-Cyclohexanediamino-N, N'-bis(4-bromob

Specifications & Purity

≥98%

Legal Information

Patent WO 3/074534, WO 06/062901.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C=CC[Si]1(N(C2CCCCC2N1CC3=CC=C(C=C3)Br)CC4=CC=C(C=C4)Br)Cl
• IUPAC Name: (3aR,7aR)-1,3-bis[(4-bromophenyl)methyl]-2-chloro-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazasilole
• InChIKey: JTYONYYNZDUUGN-DHIUTWEWSA-N
• INCHI: 1S/C23H27Br2ClN2Si/c1-2-15-29(26)27(16-18-7-11-20(24)12-8-18)22-5-3-4-6-23(22)28(29)17-19-9-13-21(25)14-10-19/h2,7-14,22-23H,1,3-6,15-17H2/t22-,23-/m1/s1
• Isomeric SMILES: C=CC[Si]1(N([C@@H]2CCCC[C@H]2N1CC3=CC=C(C=C3)Br)CC4=CC=C(C=C4)Br)Cl
• PubChem CID: 10415272
• Molecular Weight: 554.82

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Organochlorosilanes Organic metalloid salts N-silyl compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - N-silyl compound - Organoheterosilane - Organochlorosilane - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organic metalloid moeity - Organohalogen compound - Organosilicon compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

Chemical and Physical Properties

• Sensitivity: moisture sensitive
• Molecular Weight: 554.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 553.998 Da
• Monoisotopic Mass: 552 Da
• Topological Polar Surface Area: 6.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 509.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

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