1,3-dichlorobutan-2-ol

C4H8Cl2O — CID 10192575

IUPAC1,3-dichlorobutan-2-ol
SMILESCC(Cl)C(O)CCl
InChIInChI=1S/C4H8Cl2O/c1-3(6)4(7)2-5/h3-4,7H,2H2,1H3
InChIKeyRCWHZEBSWOBIDT-UHFFFAOYSA-N
MW143.01 g/mol
LogP1.21
Rot. Bonds2

About 1,3-dichlorobutan-2-ol

1,3-dichlorobutan-2-ol (PubChem CID 10192575) has the molecular formula C4H8Cl2O and a molecular weight of 143.01 g/mol. Its IUPAC name is 1,3-dichlorobutan-2-ol.

Molecular Properties

Compound Name1,3-dichlorobutan-2-ol
PubChem CID10192575
Molecular FormulaC4H8Cl2O
Molecular Weight143.01 g/mol
Exact Mass142.00
IUPAC Name1,3-dichlorobutan-2-ol
SMILESCC(Cl)C(O)CCl
InChIInChI=1S/C4H8Cl2O/c1-3(6)4(7)2-5/h3-4,7H,2H2,1H3
InChIKeyRCWHZEBSWOBIDT-UHFFFAOYSA-N
XLogP1.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.01
LogP ≤ 51.21
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 1,3-dichlorobutan-2-ol?
The IUPAC name of 1,3-dichlorobutan-2-ol (CID 10192575) is 1,3-dichlorobutan-2-ol.
What is the SMILES notation for 1,3-dichlorobutan-2-ol?
The canonical SMILES for 1,3-dichlorobutan-2-ol is CC(Cl)C(O)CCl.
What is the InChIKey of 1,3-dichlorobutan-2-ol?
The InChIKey is RCWHZEBSWOBIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2O/c1-3(6)4(7)2-5/h3-4,7H,2H2,1H3.
What are the key properties of 1,3-dichlorobutan-2-ol?
1,3-dichlorobutan-2-ol has a molecular weight of 143.01 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichlorobutan-2-ol is sourced from PubChem (CID 10192575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).