Chlorobutanol

C₄H₇Cl₃O — CID 5977

About Chlorobutanol

Chlorobutanol (PubChem CID 5977) has the molecular formula C₄H₇Cl₃O and a molecular weight of 177.46 g/mol. Its IUPAC name is 1,1,1-trichloro-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: Chlorobutanol
• PubChem CID: 5977
• Molecular Formula: C₄H₇Cl₃O
• Molecular Weight: 177.46 g/mol
• Exact Mass: 175.96
• IUPAC Name: 1,1,1-trichloro-2-methylpropan-2-ol
• SMILES: CC(C)(O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
• InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 8
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	177.46
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Chlorobutanol?

The IUPAC name of Chlorobutanol (CID 5977) is 1,1,1-trichloro-2-methylpropan-2-ol.

What is the SMILES notation for Chlorobutanol?

The canonical SMILES for Chlorobutanol is CC(C)(O)C(Cl)(Cl)Cl.

What is the InChIKey of Chlorobutanol?

The InChIKey is OSASVXMJTNOKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3.

What are the key properties of Chlorobutanol?

Chlorobutanol has a molecular weight of 177.46 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Chlorobutanol is sourced from PubChem (CID 5977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5977 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3092 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.