3-chloro-2,2-bis(chloromethyl)propan-1-ol - ≥97% , CAS No.813-99-0

CAS: 813-99-0 Cat. No.: C177512 Molecular Weight: 191.48 EC Number: 632-853-5

GRADE & PURITY ≥97%

Synonyms

NSC405661 | NSC-405661 | FT-0686107 | AKOS006272692 | DS-7575 | MFCD00087386 | Pentaerythritol trichlorohydrin | 3-chloro-2,2-bis(chloromethyl)propan-1-ol | SCHEMBL7041016 | NSC524090 | NSC-524090 | DTXSID301001911 | 3-chloro-2,2-bis(chloromethyl)-1-Propa

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

NSC405661 | NSC-405661 | FT-0686107 | AKOS006272692 | DS-7575 | MFCD00087386 | Pentaerythritol trichlorohydrin | 3-chloro-2, 2-bis(chloromethyl)propan-1-ol | SCHEMBL7041016 | NSC524090 | NSC-524090 | DTXSID301001911 | 3-chloro-2, 2-bis(chloromethyl)-1-Propa

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(C(CCl)(CCl)CCl)O
• IUPAC Name: 3-chloro-2,2-bis(chloromethyl)propan-1-ol
• InChIKey: VRWHPVMGJTYPLS-UHFFFAOYSA-N
• INCHI: 1S/C5H9Cl3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
• Isomeric SMILES: C(C(CCl)(CCl)CCl)O
• Molecular Weight: 191.48
• Reaxy-Rn: 1738386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1738386&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• 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

• Molecular Weight: 191.480 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 189.972 Da
• Monoisotopic Mass: 189.972 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 64.300
• 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