3-chlorobutan-2-ol

C4H9ClO — CID 11252

IUPAC3-chlorobutan-2-ol
SMILESCC(O)C(C)Cl
InChIInChI=1S/C4H9ClO/c1-3(5)4(2)6/h3-4,6H,1-2H3
InChIKeyXKEHIUIIEXXHJX-UHFFFAOYSA-N
MW108.57 g/mol
LogP0.99
Rot. Bonds1

About 3-chlorobutan-2-ol

3-chlorobutan-2-ol (PubChem CID 11252) has the molecular formula C4H9ClO and a molecular weight of 108.57 g/mol. Its IUPAC name is 3-chlorobutan-2-ol.

Molecular Properties

Compound Name3-chlorobutan-2-ol
PubChem CID11252
Molecular FormulaC4H9ClO
Molecular Weight108.57 g/mol
Exact Mass108.03
IUPAC Name3-chlorobutan-2-ol
SMILESCC(O)C(C)Cl
InChIInChI=1S/C4H9ClO/c1-3(5)4(2)6/h3-4,6H,1-2H3
InChIKeyXKEHIUIIEXXHJX-UHFFFAOYSA-N
XLogP0.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.57
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobutan-2-ol?
The IUPAC name of 3-chlorobutan-2-ol (CID 11252) is 3-chlorobutan-2-ol.
What is the SMILES notation for 3-chlorobutan-2-ol?
The canonical SMILES for 3-chlorobutan-2-ol is CC(O)C(C)Cl.
What is the InChIKey of 3-chlorobutan-2-ol?
The InChIKey is XKEHIUIIEXXHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO/c1-3(5)4(2)6/h3-4,6H,1-2H3.
What are the key properties of 3-chlorobutan-2-ol?
3-chlorobutan-2-ol has a molecular weight of 108.57 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobutan-2-ol is sourced from PubChem (CID 11252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).