3,3,3-trichloropropanoic acid;hydrate

C3H5Cl3O3 — CID 87720469

IUPAC3,3,3-trichloropropanoic acid;hydrate
SMILESO.O=C(O)CC(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3O2.H2O/c4-3(5,6)1-2(7)8;/h1H2,(H,7,8);1H2
InChIKeyFIQPRLAUCNGHFH-UHFFFAOYSA-N
MW195.43 g/mol
LogP1.01
Rot. Bonds1

About 3,3,3-trichloropropanoic acid;hydrate

3,3,3-trichloropropanoic acid;hydrate (PubChem CID 87720469) has the molecular formula C3H5Cl3O3 and a molecular weight of 195.43 g/mol. Its IUPAC name is 3,3,3-trichloropropanoic acid;hydrate.

Molecular Properties

Compound Name3,3,3-trichloropropanoic acid;hydrate
PubChem CID87720469
Molecular FormulaC3H5Cl3O3
Molecular Weight195.43 g/mol
Exact Mass193.93
IUPAC Name3,3,3-trichloropropanoic acid;hydrate
SMILESO.O=C(O)CC(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3O2.H2O/c4-3(5,6)1-2(7)8;/h1H2,(H,7,8);1H2
InChIKeyFIQPRLAUCNGHFH-UHFFFAOYSA-N
XLogP1.01
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;3,3,3-trichloropropanoic acid
CID 175000936
ethoxyethane;3,3,3-trichloropropanoic acid
CID 88517444
1,1,1,6,6,6-hexachlorohexane-3,4-dione
CID 139930599
3,3-dichlorobutanoic acid
CID 56997062
4-chloro-3,3,4,4-tetrafluorobutanoic acid
CID 15544179
3-chloro-3-methylpentanoic acid
CID 13378180
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
cobalt;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 159047889
2-hydroxypropane-1,2,3-tricarboxylic acid;nickel;trihydrate
CID 155387795
CID 131842539
CID 131842539
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);zinc;trihydrate
CID 174885408

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trichloropropanoic acid;hydrate?
The IUPAC name of 3,3,3-trichloropropanoic acid;hydrate (CID 87720469) is 3,3,3-trichloropropanoic acid;hydrate.
What is the SMILES notation for 3,3,3-trichloropropanoic acid;hydrate?
The canonical SMILES for 3,3,3-trichloropropanoic acid;hydrate is O.O=C(O)CC(Cl)(Cl)Cl.
What is the InChIKey of 3,3,3-trichloropropanoic acid;hydrate?
The InChIKey is FIQPRLAUCNGHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3O2.H2O/c4-3(5,6)1-2(7)8;/h1H2,(H,7,8);1H2.
What are the key properties of 3,3,3-trichloropropanoic acid;hydrate?
3,3,3-trichloropropanoic acid;hydrate has a molecular weight of 195.43 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trichloropropanoic acid;hydrate is sourced from PubChem (CID 87720469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).