1-Chlorododecane - ≥98% , CAS No.112-52-7

CAS: 112-52-7 Cat. No.: C110969 Formule: C₁₂H₂₅Cl Poids moléculaire: 204.78 Beilstein Registry Number: 635778 Numéro CE: 203-981-5

GRADE & PURITY ≥98%

Synonyms

AKOS009156635 | Q24736563 | NCGC00257206-01 | Tox21_303224 | NCGC00091867-02 | DTXSID0025492 | E75855 | InChI=1/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H | 1-chloranyldodecane | Dodecane, 1-chloro- | 1-Chlorododecane, >=99.5% (GC) | 1-DODECYL CHL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

AKOS009156635 | Q24736563 | NCGC00257206-01 | Tox21_303224 | NCGC00091867-02 | DTXSID0025492 | E75855 | InChI=1/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H | 1-chloranyldodecane | Dodecane, 1-chloro- | 1-Chlorododecane, >=99.5% (GC) | 1-DODECYL CHL

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488180725

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180725

Sourires canoniques

CCCCCCCCCCCCCl

IUPAC Name

1-chlorododecane

InChIKey

YAYNEUUHHLGGAH-UHFFFAOYSA-N

INCHI

1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3

Isomères SMILES

CCCCCCCCCCCCCl

WGK Allemagne

3

Numéro ONU

3265

Groupe d'emballage

I

Poids moléculaire

204.78

Beilstein

635778

Reaxy-Rn

635778

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635778&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Classe Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Classe: Organochlorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organochlorides
• Alternative Parents: Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine 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

Cibles associées (humaines)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water, soluble in benzene, easily soluble in ethanol
• Point de congélation (°C): -9 °C
• Indice de réfraction: 1.44
• Point d'éclair (°C): 132 °C
• Point d'ébullition (°C): 260 °C
• Point de fusion (°C): -9 °C
• Poids moléculaire: 204.780 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 10
• Exact Mass: 204.164 Da
• Monoisotopic Mass: 204.164 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 81.200
• 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