Chlorbutanol Hemihydrate

CAT: 1596-AR-M03008-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M03008-01Size:10 Units

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CAS Number

6001-64-5

Synonyms

1,1,1-Trichloro-2-methyl-2-propanol Hemihydrate

Molecular Formula

C4H7Cl3O.1/2H2O

Chemical Information

Chlorobutanol Hemihydrate

See also: Chlorobutanol (has active moiety).

CAS Number	6001-64-5
PubChem CID	5284505
IUPAC Name	bis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate
Molecular Formula	C8H16Cl6O3
Molecular Weight	372.9
Topological Polar Surface Area	41.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	17
Formal Charge	0
Complexity	83

SMILES

CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O

InChI

InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2

InChIKey

WRWLCXJYIMRJIN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6001-64-5

CID: 5284505

Formula: C8H16Cl6O3

MW: 372.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	372.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	371.920110
Monoisotopic Mass	369.923061
Topological Polar Surface Area	41.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	83.8
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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