2,2,2-trichloroacetaldehyde hydrate

• ChemBase ID: 123328
• Molecular Formular: C2H3Cl3O2
• Molecular Mass: 165.40302
• Monoisotopic Mass: 163.91986238
• SMILES: C(C=O)(Cl)(Cl)Cl.O
• Canonical SMILES: O=CC(Cl)(Cl)Cl.O
• InChI: InChI=1S/C2HCl3O.H2O/c3-2(4,5)1-6;/h1H;1H2
• InChIKey: JFXVAUXJNBZJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroacetaldehyde hydrate
• IUPAC Traditional name: chloral hydrate
• Synonyms: 2,2,2-trichloroacetaldehyde hydrate

Database IDs

• PubChem SID: 162217681
• PubChem CID: 20528376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3704264
• LogD (pH = 7.4): 1.3704264
• Log P: 1.3704264
• Molar Refractivity: 27.2329 cm^3
• Polarizability: 10.378132 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O