Chloral hydrate

C₂H₃Cl₃O₂ — CID 2707

About Chloral hydrate

Chloral hydrate (PubChem CID 2707) has the molecular formula C₂H₃Cl₃O₂ and a molecular weight of 165.40 g/mol. Its IUPAC name is 2,2,2-trichloroethane-1,1-diol.

Molecular Properties

• Compound Name: Chloral hydrate
• PubChem CID: 2707
• Molecular Formula: C₂H₃Cl₃O₂
• Molecular Weight: 165.40 g/mol
• Exact Mass: 163.92
• IUPAC Name: 2,2,2-trichloroethane-1,1-diol
• SMILES: OC(O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
• InChIKey: RNFNDJAIBTYOQL-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	165.40
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Chloral hydrate?

The IUPAC name of Chloral hydrate (CID 2707) is 2,2,2-trichloroethane-1,1-diol.

What is the SMILES notation for Chloral hydrate?

The canonical SMILES for Chloral hydrate is OC(O)C(Cl)(Cl)Cl.

What is the InChIKey of Chloral hydrate?

The InChIKey is RNFNDJAIBTYOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H.

What are the key properties of Chloral hydrate?

Chloral hydrate has a molecular weight of 165.40 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Chloral hydrate is sourced from PubChem (CID 2707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2707 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 586 — approved-drug record (CC BY-SA 4.0)

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