Products for Research Use Only
RegisterLogin

Chlorobutanol hemihydrate

CAT: 1410-M35906-01Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:1410-M35906-01Size:1 mL x 10 mM in DMSO
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
Chlorobutanol hemihydrate (Chlorbutol hemihydrate) is an orally toxic preservative with antimicrobial activity that inhibits Gram-positive and Gram-negative bacteria and fungi, inhibits the aggregation and release of human platelets in vitro, and is commonly used in cosmetics.
CAS Number
6001-64-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
186.46
Molecular Formula
C4H7Cl3O 1/2H2O
Notes
Research use only, not for human use.
Receptor
Antifungal | Antibacterial

Chemical Information

Chlorobutanol Hemihydrate

See also: Chlorobutanol (has active moiety).

CAS Number6001-64-5
PubChem CID5284505
IUPAC Namebis(1,1,1-trichloro-2-methylpropan-2-ol);hydrate
Molecular FormulaC8H16Cl6O3
Molecular Weight372.9
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity83
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
2D structure of Chlorobutanol Hemihydrate
CAS: 6001-64-5
CID: 5284505
Formula: C8H16Cl6O3
MW: 372.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass371.920110
Monoisotopic Mass369.923061
Topological Polar Surface Area41.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity83.8
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

Related Products

CatalogName
M15086-01Chlorobutanol
M33547-01Canagliflozin hemihydrate
M27649-01Lenalidomide hemihydrate
M12163-01Cevimeline hydrochloride hemihydrate
M14418Apomorphine hydrochloride hemihydrate
M11546-01TAK-875 hemihydrate
M10401-01Paroxetine hydrochloride hemihydrate
M22760-01R-Lorcaserin hydrochloride hemihydrate

Alternative Products

CatalogName
T67058-01Chlorobutanol hemihydrate
HY-W089856-01Chlorobutanol (hemihydrate)
HY-W089856R-01Chlorobutanol (hemihydrate) (Standard)
C6456-25Chlorobutanol
A17294-1000Chlorobutanol 1g

Popular Products