chlorobenzene;chloroethane;hydrate

C8H12Cl2O — CID 174263890

IUPACchlorobenzene;chloroethane;hydrate
SMILESCCCl.Clc1ccccc1.O
InChIInChI=1S/C6H5Cl.C2H5Cl.H2O/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;2H2,1H3;1H2
InChIKeyBNZFTESXDKRBPY-UHFFFAOYSA-N
MW195.09 g/mol
LogP2.76
Rot. Bonds

About chlorobenzene;chloroethane;hydrate

chlorobenzene;chloroethane;hydrate (PubChem CID 174263890) has the molecular formula C8H12Cl2O and a molecular weight of 195.09 g/mol. Its IUPAC name is chlorobenzene;chloroethane;hydrate.

Molecular Properties

Compound Namechlorobenzene;chloroethane;hydrate
PubChem CID174263890
Molecular FormulaC8H12Cl2O
Molecular Weight195.09 g/mol
Exact Mass194.03
IUPAC Namechlorobenzene;chloroethane;hydrate
SMILESCCCl.Clc1ccccc1.O
InChIInChI=1S/C6H5Cl.C2H5Cl.H2O/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;2H2,1H3;1H2
InChIKeyBNZFTESXDKRBPY-UHFFFAOYSA-N
XLogP2.76
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.09
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzene;chlorobenzene
CID 159657667
chlorobenzene;propane;toluene
CID 145259761
chlorobenzene;methanol
CID 20549646
chlorobenzene;chromium
CID 139244081
azane;chlorobenzene
CID 20560159
bismuthane;chlorobenzene
CID 174535973
butan-1-ol;chlorobenzene;hydrate
CID 174932999
magnesium;chlorobenzene;chloride
CID 22400294
chlorobenzene;titanium(4+);tetrachloride
CID 173055118
chlorobenzene;hydrazine
CID 69403092
potassium;chlorobenzene;hydride
CID 173115077
sodium;chlorobenzene;hydride
CID 173115235

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;chloroethane;hydrate?
The IUPAC name of chlorobenzene;chloroethane;hydrate (CID 174263890) is chlorobenzene;chloroethane;hydrate.
What is the SMILES notation for chlorobenzene;chloroethane;hydrate?
The canonical SMILES for chlorobenzene;chloroethane;hydrate is CCCl.Clc1ccccc1.O.
What is the InChIKey of chlorobenzene;chloroethane;hydrate?
The InChIKey is BNZFTESXDKRBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C2H5Cl.H2O/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;2H2,1H3;1H2.
What are the key properties of chlorobenzene;chloroethane;hydrate?
chlorobenzene;chloroethane;hydrate has a molecular weight of 195.09 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;chloroethane;hydrate is sourced from PubChem (CID 174263890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).