1,1,1-Trichloro-2-methyl-2-propanol hemihydrate - analytical standard , CAS No.6001-64-5

CAS: 6001-64-5 Cat. No.: C102960 Molecular Weight: 186.46 Beilstein Registry Number: 878167 EC Number: 611-927-0

GRADE & PURITY Analytical standard

Synonyms

1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, meets analytical specification of Ph.??Eur., BP, NF, 98-100.5% (calc with ref. to anhyd. subst.) | 2-Propanol, 1,1,1-trichloro-2-methyl-, hemihydrate | 1,1,1-TRICHLORO-2-METHYL-2-PROPANOLHEMIHYDRATE | Chlor

Storage

Room temperature

Shipped In

Normal

Overview

1,1,1-Trichloro-2-methyl-2-propanol hemihydrate (chlorobutanol) converts benzisoxazole to α-aryloxyisobutyric acid. 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate (chlorobutanol) forms eutectic with dimethyl sulfone, which is the most suitable media for freeze-drying due to its high solubilizing ability and a good rate of solvent removal.
1,1,1-Trichloro-2-methyl-2-propanol (chlorobutanol) is a preservative that can be quantified using capillary electrophoretic method

Specifications

Synonyms

1, 1, 1-Trichloro-2-methyl-2-propanol hemihydrate, meets analytical specification of Ph.??Eur., BP, NF, 98-100.5% (calc with ref. to anhyd. subst.) | 2-Propanol, 1, 1, 1-trichloro-2-methyl-, hemihydrate | 1, 1, 1-TRICHLORO-2-METHYL-2-PROPANOLHEMIHYDRATE | Chlor

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O
• IUPAC Name: 1,1,1-trichloro-2-methylpropan-2-ol;hydrate
• InChIKey: WRWLCXJYIMRJIN-UHFFFAOYSA-N
• INCHI: 1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
• Isomeric SMILES: CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O
• WGK Germany: 3
• Alternate CAS: 57-15-8
• Molecular Weight: 186.46
• Beilstein: 878167
• Reaxy-Rn: 15236050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15236050&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: Tertiary alcohols
• Alternative Parents: Chlorohydrins Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Not available
• Substituents: Tertiary alcohol - Halohydrin - Chlorohydrin - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

• Sensitivity: Moisture sensitive.
• Flash Point(°C): 100°C
• Boil Point(°C): 173-175°C
• Melt Point(°C): 78°C
• Molecular Weight: 372.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 371.92 Da
• Monoisotopic Mass: 369.923 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 83.800
• 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: 3

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