1,2,3-trichloropropane;hydrate

C3H7Cl3O — CID 172556253

IUPAC1,2,3-trichloropropane;hydrate
SMILESClCC(Cl)CCl.O
InChIInChI=1S/C3H5Cl3.H2O/c4-1-3(6)2-5;/h3H,1-2H2;1H2
InChIKeyVURINPISULLCBU-UHFFFAOYSA-N
MW165.45 g/mol
LogP1.25
Rot. Bonds2

About 1,2,3-trichloropropane;hydrate

1,2,3-trichloropropane;hydrate (PubChem CID 172556253) has the molecular formula C3H7Cl3O and a molecular weight of 165.45 g/mol. Its IUPAC name is 1,2,3-trichloropropane;hydrate.

Molecular Properties

Compound Name1,2,3-trichloropropane;hydrate
PubChem CID172556253
Molecular FormulaC3H7Cl3O
Molecular Weight165.45 g/mol
Exact Mass163.96
IUPAC Name1,2,3-trichloropropane;hydrate
SMILESClCC(Cl)CCl.O
InChIInChI=1S/C3H5Cl3.H2O/c4-1-3(6)2-5;/h3H,1-2H2;1H2
InChIKeyVURINPISULLCBU-UHFFFAOYSA-N
XLogP1.25
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.45
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-Trichloropropane
CID 7285
Water 1,2-dichloroethane
CID 23353430
1,2,3-Trichloropropane-d5
CID 57901290
hydron;(2S)-1,2,3-trichloropropane
CID 139063099
1,2,3-Trichloropropane-13C3, 99 atom % 13C
CID 16217550
1,2-Dichloropropane;hydrate
CID 21703500
1,1,1,2,3-Pentachloropropane;hydrate
CID 162340655
CID 57422192
CID 57422192

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloropropane;hydrate?
The IUPAC name of 1,2,3-trichloropropane;hydrate (CID 172556253) is 1,2,3-trichloropropane;hydrate.
What is the SMILES notation for 1,2,3-trichloropropane;hydrate?
The canonical SMILES for 1,2,3-trichloropropane;hydrate is ClCC(Cl)CCl.O.
What is the InChIKey of 1,2,3-trichloropropane;hydrate?
The InChIKey is VURINPISULLCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl3.H2O/c4-1-3(6)2-5;/h3H,1-2H2;1H2.
What are the key properties of 1,2,3-trichloropropane;hydrate?
1,2,3-trichloropropane;hydrate has a molecular weight of 165.45 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloropropane;hydrate is sourced from PubChem (CID 172556253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).