1-chlorobutan-2-ol

C4H9ClO — CID 547687

IUPAC1-chlorobutan-2-ol
SMILESCCC(O)CCl
InChIInChI=1S/C4H9ClO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3
InChIKeyVNBFUGOVQMFIRN-UHFFFAOYSA-N
MW108.57 g/mol
LogP1.00
Rot. Bonds2

About 1-chlorobutan-2-ol

1-chlorobutan-2-ol (PubChem CID 547687) has the molecular formula C4H9ClO and a molecular weight of 108.57 g/mol. Its IUPAC name is 1-chlorobutan-2-ol.

Molecular Properties

Compound Name1-chlorobutan-2-ol
PubChem CID547687
Molecular FormulaC4H9ClO
Molecular Weight108.57 g/mol
Exact Mass108.03
IUPAC Name1-chlorobutan-2-ol
SMILESCCC(O)CCl
InChIInChI=1S/C4H9ClO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3
InChIKeyVNBFUGOVQMFIRN-UHFFFAOYSA-N
XLogP1.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.57
LogP ≤ 51.00
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 1-chlorobutan-2-ol?
The IUPAC name of 1-chlorobutan-2-ol (CID 547687) is 1-chlorobutan-2-ol.
What is the SMILES notation for 1-chlorobutan-2-ol?
The canonical SMILES for 1-chlorobutan-2-ol is CCC(O)CCl.
What is the InChIKey of 1-chlorobutan-2-ol?
The InChIKey is VNBFUGOVQMFIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3.
What are the key properties of 1-chlorobutan-2-ol?
1-chlorobutan-2-ol has a molecular weight of 108.57 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutan-2-ol is sourced from PubChem (CID 547687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).