acetic acid;1,3-dichlorobenzene;hydrate

C8H10Cl2O3 — CID 118105432

IUPACacetic acid;1,3-dichlorobenzene;hydrate
SMILESCC(=O)O.Clc1cccc(Cl)c1.O
InChIInChI=1S/C6H4Cl2.C2H4O2.H2O/c7-5-2-1-3-6(8)4-5;1-2(3)4;/h1-4H;1H3,(H,3,4);1H2
InChIKeyPJTPLKDKPRELLS-UHFFFAOYSA-N
MW225.07 g/mol
LogP2.26
Rot. Bonds

About acetic acid;1,3-dichlorobenzene;hydrate

acetic acid;1,3-dichlorobenzene;hydrate (PubChem CID 118105432) has the molecular formula C8H10Cl2O3 and a molecular weight of 225.07 g/mol. Its IUPAC name is acetic acid;1,3-dichlorobenzene;hydrate.

Molecular Properties

Compound Nameacetic acid;1,3-dichlorobenzene;hydrate
PubChem CID118105432
Molecular FormulaC8H10Cl2O3
Molecular Weight225.07 g/mol
Exact Mass224.00
IUPAC Nameacetic acid;1,3-dichlorobenzene;hydrate
SMILESCC(=O)O.Clc1cccc(Cl)c1.O
InChIInChI=1S/C6H4Cl2.C2H4O2.H2O/c7-5-2-1-3-6(8)4-5;1-2(3)4;/h1-4H;1H3,(H,3,4);1H2
InChIKeyPJTPLKDKPRELLS-UHFFFAOYSA-N
XLogP2.26
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.07
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

acetic acid;(3-chlorophenyl)methanamine
CID 174881740
1,3-dichlorobenzene;sulfanol
CID 174381890
1,3-dichlorobenzene;2-fluoroacetic acid;N-methylmethanamine
CID 174957029
1,3-dichlorobenzene;trihydrofluoride
CID 172846672
azane;1,3-dichlorobenzene
CID 67301049
butane-2,3-dione;chlorobenzene
CID 157270090
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
sodium;1,3-dichlorobenzene;hydride
CID 175271520
magnesium;1,3-dichlorobenzene;hydride
CID 173052292
1-(3-chlorophenyl)propan-2-one
CID 2734097
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-dichlorobenzene;hydrate?
The IUPAC name of acetic acid;1,3-dichlorobenzene;hydrate (CID 118105432) is acetic acid;1,3-dichlorobenzene;hydrate.
What is the SMILES notation for acetic acid;1,3-dichlorobenzene;hydrate?
The canonical SMILES for acetic acid;1,3-dichlorobenzene;hydrate is CC(=O)O.Clc1cccc(Cl)c1.O.
What is the InChIKey of acetic acid;1,3-dichlorobenzene;hydrate?
The InChIKey is PJTPLKDKPRELLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2.C2H4O2.H2O/c7-5-2-1-3-6(8)4-5;1-2(3)4;/h1-4H;1H3,(H,3,4);1H2.
What are the key properties of acetic acid;1,3-dichlorobenzene;hydrate?
acetic acid;1,3-dichlorobenzene;hydrate has a molecular weight of 225.07 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-dichlorobenzene;hydrate is sourced from PubChem (CID 118105432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).