1-chloroethanol

C2H5ClO — CID 12639035

IUPAC1-chloroethanol
SMILESCC(O)Cl
InChIInChI=1S/C2H5ClO/c1-2(3)4/h2,4H,1H3
InChIKeyKJESGYZFVCIMDE-UHFFFAOYSA-N
MW80.51 g/mol
LogP0.56
Rot. Bonds

About 1-chloroethanol

1-chloroethanol (PubChem CID 12639035) has the molecular formula C2H5ClO and a molecular weight of 80.51 g/mol. Its IUPAC name is 1-chloroethanol.

Molecular Properties

Compound Name1-chloroethanol
PubChem CID12639035
Molecular FormulaC2H5ClO
Molecular Weight80.51 g/mol
Exact Mass80.00
IUPAC Name1-chloroethanol
SMILESCC(O)Cl
InChIInChI=1S/C2H5ClO/c1-2(3)4/h2,4H,1H3
InChIKeyKJESGYZFVCIMDE-UHFFFAOYSA-N
XLogP0.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.51
LogP ≤ 50.56
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-Chloroethanol
CID 34
Propylene Chlorohydrin
CID 6566
(S)-(+)-2-Chloro-1-propanol
CID 641045
1-Propanol, 2-chloro-, (2R)-
CID 181530
1-Chloropropan-1-ol
CID 15109863
2-Chloroethanol-1,1,2,2-d4
CID 16213274
Chloroethanol-water
CID 17867088
2-Hydroxyethylchloranium
CID 56997025
2-Chloroethanol-water
CID 129668439
1-Chloro-2-fluoroethanol
CID 54051411
Dideuterochloroethanol
CID 129827192
threo-1,2-Dideutero-2-chlorethanol
CID 129889791

Frequently Asked Questions

What is the IUPAC name of 1-chloroethanol?
The IUPAC name of 1-chloroethanol (CID 12639035) is 1-chloroethanol.
What is the SMILES notation for 1-chloroethanol?
The canonical SMILES for 1-chloroethanol is CC(O)Cl.
What is the InChIKey of 1-chloroethanol?
The InChIKey is KJESGYZFVCIMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5ClO/c1-2(3)4/h2,4H,1H3.
What are the key properties of 1-chloroethanol?
1-chloroethanol has a molecular weight of 80.51 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethanol is sourced from PubChem (CID 12639035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).