1-chloroethane-1,2-diol

C2H5ClO2 — CID 21102326

IUPAC1-chloroethane-1,2-diol
SMILESOCC(O)Cl
InChIInChI=1S/C2H5ClO2/c3-2(5)1-4/h2,4-5H,1H2
InChIKeyVVKFXODVPQSIHU-UHFFFAOYSA-N
MW96.51 g/mol
LogP-0.46
Rot. Bonds1

About 1-chloroethane-1,2-diol

1-chloroethane-1,2-diol (PubChem CID 21102326) has the molecular formula C2H5ClO2 and a molecular weight of 96.51 g/mol. Its IUPAC name is 1-chloroethane-1,2-diol.

Molecular Properties

Compound Name1-chloroethane-1,2-diol
PubChem CID21102326
Molecular FormulaC2H5ClO2
Molecular Weight96.51 g/mol
Exact Mass96.00
IUPAC Name1-chloroethane-1,2-diol
SMILESOCC(O)Cl
InChIInChI=1S/C2H5ClO2/c3-2(5)1-4/h2,4-5H,1H2
InChIKeyVVKFXODVPQSIHU-UHFFFAOYSA-N
XLogP-0.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.51
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloroethanol
CID 34
2-Chloroethanol-1,1,2,2-d4
CID 16213274
1,2-Dichlor-1,2-Ethandiol
CID 21841817
2-Hydroxyethylchloranium
CID 56997025
2-Chloroethanol-water
CID 129668439
1-Chloro-2-fluoroethane-1,2-diol
CID 57480921
threo-1,2-Dideutero-2-chlorethanol
CID 129889791
(1R,2R)-2-chloro-1,2-dideuterioethanol
CID 138962773
2-Chloro-1,1-dideuterioethanol
CID 11018804
2-Chloro-2,2-dideuterioethanol
CID 12998446
2-Chloro-2-methoxyethanol
CID 14669694
1-Chloroethane-1,1,2-triol
CID 17933005

Frequently Asked Questions

What is the IUPAC name of 1-chloroethane-1,2-diol?
The IUPAC name of 1-chloroethane-1,2-diol (CID 21102326) is 1-chloroethane-1,2-diol.
What is the SMILES notation for 1-chloroethane-1,2-diol?
The canonical SMILES for 1-chloroethane-1,2-diol is OCC(O)Cl.
What is the InChIKey of 1-chloroethane-1,2-diol?
The InChIKey is VVKFXODVPQSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5ClO2/c3-2(5)1-4/h2,4-5H,1H2.
What are the key properties of 1-chloroethane-1,2-diol?
1-chloroethane-1,2-diol has a molecular weight of 96.51 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethane-1,2-diol is sourced from PubChem (CID 21102326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).