2,3-dichloropropan-1-ol;hydrate

C3H8Cl2O2 — CID 88835584

IUPAC2,3-dichloropropan-1-ol;hydrate
SMILESO.OCC(Cl)CCl
InChIInChI=1S/C3H6Cl2O.H2O/c4-1-3(5)2-6;/h3,6H,1-2H2;1H2
InChIKeyKIXXFINLTLLILG-UHFFFAOYSA-N
MW147.00 g/mol
LogP0.00
Rot. Bonds2

About 2,3-dichloropropan-1-ol;hydrate

2,3-dichloropropan-1-ol;hydrate (PubChem CID 88835584) has the molecular formula C3H8Cl2O2 and a molecular weight of 147.00 g/mol. Its IUPAC name is 2,3-dichloropropan-1-ol;hydrate.

Molecular Properties

Compound Name2,3-dichloropropan-1-ol;hydrate
PubChem CID88835584
Molecular FormulaC3H8Cl2O2
Molecular Weight147.00 g/mol
Exact Mass145.99
IUPAC Name2,3-dichloropropan-1-ol;hydrate
SMILESO.OCC(Cl)CCl
InChIInChI=1S/C3H6Cl2O.H2O/c4-1-3(5)2-6;/h3,6H,1-2H2;1H2
InChIKeyKIXXFINLTLLILG-UHFFFAOYSA-N
XLogP0.00
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.00
LogP ≤ 50.00
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

2,3-dichloropropan-1-ol;hydron
CID 174396616
1,2,3-trichloropropane;hydrate
CID 172556253
2,2-dichloroethanol;(dichloromethane)
CID 173081076
azane;2,2-dichloroethanol;nonakis(dichloromethane)
CID 173068778
9,10-dichlorodecan-1-ol
CID 172717979
2-chloro-4-methylpentan-1-ol
CID 13050114
azane;2,2-dichloroethanol
CID 87173184
(2S)-1,2-dichloro-3-[(2R)-2,3-dichloropropoxy]propane
CID 95858502
(2R,8S)-1,2,8,9-tetrachlorononane
CID 98103574
1-chloropropane-1,2,3-triol;hydrate
CID 141440850
1-chloropropane-1,1-diol;2-chloropropane-1,3-diol
CID 161482060
5,6-dichlorohexan-2-ol
CID 18921122

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloropropan-1-ol;hydrate?
The IUPAC name of 2,3-dichloropropan-1-ol;hydrate (CID 88835584) is 2,3-dichloropropan-1-ol;hydrate.
What is the SMILES notation for 2,3-dichloropropan-1-ol;hydrate?
The canonical SMILES for 2,3-dichloropropan-1-ol;hydrate is O.OCC(Cl)CCl.
What is the InChIKey of 2,3-dichloropropan-1-ol;hydrate?
The InChIKey is KIXXFINLTLLILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2O.H2O/c4-1-3(5)2-6;/h3,6H,1-2H2;1H2.
What are the key properties of 2,3-dichloropropan-1-ol;hydrate?
2,3-dichloropropan-1-ol;hydrate has a molecular weight of 147.00 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloropropan-1-ol;hydrate is sourced from PubChem (CID 88835584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).