Methyl 1-bromocyclohexanecarboxylate - ≥98% , CAS No.3196-23-4

CAS: 3196-23-4 Cat. No.: M342467 Summenformel: BrC₆H₁₀CO₂CH₃ Molekulargewicht: 221.09 EG-Nummer: 628-309-1

GRADE & PURITY ≥98%

Synonyms

1-Bromo-cyclohexanecarboxylic acid methyl ester | D81969 | A875755 | DTXSID60393248 | Methyl 1-bromocyclohexanecarboxylate, 97% | MFCD00134214 | RNWRVPVPLQMTAP-UHFFFAOYSA-N | Methyl 1-bromocyclohexanecarboxylate | methyl 1-bromocyclohexane-1-carboxylate |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

1-Bromo-cyclohexanecarboxylic acid methyl ester | D81969 | A875755 | DTXSID60393248 | Methyl 1-bromocyclohexanecarboxylate, 97% | MFCD00134214 | RNWRVPVPLQMTAP-UHFFFAOYSA-N | Methyl 1-bromocyclohexanecarboxylate | methyl 1-bromocyclohexane-1-carboxylate |

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528754558
• Kanonisches Lächeln: COC(=O)C1(CCCCC1)Br
• IUPAC Name: methyl 1-bromocyclohexane-1-carboxylate
• InChIKey: RNWRVPVPLQMTAP-UHFFFAOYSA-N
• INCHI: 1S/C8H13BrO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6H2,1H3
• Isomere SMILES: COC(=O)C1(CCCCC1)Br
• WGK Deutschland: 3
• UN-Nummer: 3265
• Verpackungsgruppe: II
• Molekulargewicht: 221.09
• Reaxy-Rn: 1938372
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1938372&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Klasse Alkyl halides
      • Subclass Cyclohexyl halides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Klasse: Alkyl halides
• Subclass: Cyclohexyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexyl halides
• Alternative Parents: Methyl esters Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexyl halide - Methyl ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Carbonyl group - Alkyl bromide - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.
• 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

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 222.8 °F
• Flammpunkt (°C): 106 °C
• Siedepunkt (°C): 115-116° C (lit.) at 19 mmHg
• Molekulargewicht: 221.090 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 220.01 Da
• Monoisotopic Mass: 220.01 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 150.000
• 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