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

CAS: 3196-23-4 Cat. No.: M342467 Formule: BrC₆H₁₀CO₂CH₃ Poids moléculaire: 221.09 Numéro CE: 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

Synonymes

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 |

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528754558
• Sourires canoniques: 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
• Isomères SMILES: COC(=O)C1(CCCCC1)Br
• WGK Allemagne: 3
• Numéro ONU: 3265
• Groupe d'emballage: II
• Poids moléculaire: 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
    • Classe Alkyl halides
      • Subclass Cyclohexyl halides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Point d'éclair (°F): 222.8 °F
• Point d'éclair (°C): 106 °C
• Point d'ébullition (°C): 115-116° C (lit.) at 19 mmHg
• Poids moléculaire: 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