4,4-Difluorocyclohexanemethanol - ≥95% , CAS No.178312-48-6

CAS: 178312-48-6 Cat. No.: D167989 Molecular Weight: 150.17 EC Number: 803-121-4

GRADE & PURITY ≥95%

Synonyms

EN300-248778 | PB17865 | XJZNZSLOHZLFQP-UHFFFAOYSA-N | (4,4-Difluorocyclohexyl) methanol | MFCD11847775 | (4,4-DIFLUOROCYCLOHEXYL)METHANOL | (4,4-difluoro-cyclohexyl)methanol | (4,4-Difluoro-cyclohexyl)-methanol | (4,4-difluorocyclohexyl)-methanol | 1,1-D

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

EN300-248778 | PB17865 | XJZNZSLOHZLFQP-UHFFFAOYSA-N | (4, 4-Difluorocyclohexyl) methanol | MFCD11847775 | (4, 4-DIFLUOROCYCLOHEXYL)METHANOL | (4, 4-difluoro-cyclohexyl)methanol | (4, 4-Difluoro-cyclohexyl)-methanol | (4, 4-difluorocyclohexyl)-methanol | 1, 1-D

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504768970
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768970
• Canonical Smiles: C1CC(CCC1CO)(F)F
• IUPAC Name: (4,4-difluorocyclohexyl)methanol
• InChIKey: XJZNZSLOHZLFQP-UHFFFAOYSA-N
• INCHI: 1S/C7H12F2O/c8-7(9)3-1-6(5-10)2-4-7/h6,10H,1-5H2
• Isomeric SMILES: C1CC(CCC1CO)(F)F
• WGK Germany: 3
• Molecular Weight: 150.17
• Reaxy-Rn: 13832283
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13832283&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Cyclohexyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexyl halides
• Alternative Parents: Primary alcohols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexyl halide - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organofluoride - Alkyl fluoride - Alcohol - 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

Chemical and Physical Properties

• Flash Point(°F): 213.8 °F
• Flash Point(°C): 101 °C
• Boil Point(°C): 207-213°C/760mmHg
• Molecular Weight: 150.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 150.086 Da
• Monoisotopic Mass: 150.086 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 104.000
• 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