2-chloropropane-1,3-diol

C3H7ClO2 — CID 10337

IUPAC2-chloropropane-1,3-diol
SMILESOCC(Cl)CO
InChIInChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2
InChIKeyDYPJJAAKPQKWTM-UHFFFAOYSA-N
MW110.54 g/mol
LogP-0.42
Rot. Bonds2

About 2-chloropropane-1,3-diol

2-chloropropane-1,3-diol (PubChem CID 10337) has the molecular formula C3H7ClO2 and a molecular weight of 110.54 g/mol. Its IUPAC name is 2-chloropropane-1,3-diol.

Molecular Properties

Compound Name2-chloropropane-1,3-diol
PubChem CID10337
Molecular FormulaC3H7ClO2
Molecular Weight110.54 g/mol
Exact Mass110.01
IUPAC Name2-chloropropane-1,3-diol
SMILESOCC(Cl)CO
InChIInChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2
InChIKeyDYPJJAAKPQKWTM-UHFFFAOYSA-N
XLogP-0.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.54
LogP ≤ 5-0.42
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

Propylene Chlorohydrin
CID 6566
(S)-(+)-2-Chloro-1-propanol
CID 641045
1-Chloropropane-1,3-diol
CID 3034172
1-Propanol, 2-chloro-, (2R)-
CID 181530
2-Chloro-1,3-propanediol-d5 (Major)
CID 57370034
(s)-3-Chloro-1,3-propanediol
CID 88059242
(r)-3-Chloro-1,3-propanediol
CID 118578873
2-Chloroethanol-water
CID 129668439
2-Chloro-3-(chloromethoxy)-1-propanol
CID 154734567
3-(2-Chloroethoxy)propan-1-ol
CID 12706163
2-Chloro-3-methoxypropan-1-ol
CID 14269119
1,2-Dichloropropane-1,3-diol
CID 21798708

Frequently Asked Questions

What is the IUPAC name of 2-chloropropane-1,3-diol?
The IUPAC name of 2-chloropropane-1,3-diol (CID 10337) is 2-chloropropane-1,3-diol.
What is the SMILES notation for 2-chloropropane-1,3-diol?
The canonical SMILES for 2-chloropropane-1,3-diol is OCC(Cl)CO.
What is the InChIKey of 2-chloropropane-1,3-diol?
The InChIKey is DYPJJAAKPQKWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2.
What are the key properties of 2-chloropropane-1,3-diol?
2-chloropropane-1,3-diol has a molecular weight of 110.54 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropane-1,3-diol is sourced from PubChem (CID 10337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).