[2-(2,2-dichloroethyl)phenyl] hydrogen carbonate

C9H8Cl2O3 — CID 66742586

IUPAC[2-(2,2-dichloroethyl)phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1CC(Cl)Cl
InChIInChI=1S/C9H8Cl2O3/c10-8(11)5-6-3-1-2-4-7(6)14-9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyJEBHGTPYPACHSL-UHFFFAOYSA-N
MW235.07 g/mol
LogP3.09
Rot. Bonds3

About [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate

[2-(2,2-dichloroethyl)phenyl] hydrogen carbonate (PubChem CID 66742586) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(2,2-dichloroethyl)phenyl] hydrogen carbonate
PubChem CID66742586
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name[2-(2,2-dichloroethyl)phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1CC(Cl)Cl
InChIInChI=1S/C9H8Cl2O3/c10-8(11)5-6-3-1-2-4-7(6)14-9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyJEBHGTPYPACHSL-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxypropyl)phenyl] hydrogen carbonate
CID 90300699
[2-[2-(2-methylpropoxy)-2-phenylethyl]phenyl] hydrogen carbonate
CID 90300615
[2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate
CID 175405006
(2-pentylphenyl) hydrogen carbonate
CID 66866102
carboxy (2-ethylphenyl) carbonate
CID 150563443
[2-(2,3-dichloropropyl)phenyl] N-methylcarbamate
CID 54093839
4-(2-ethylphenoxy)-4-oxobutanoic acid
CID 54077022
CID 173408230
CID 173408230
2-[2-[2-(carboxymethyl)phenoxy]phenyl]acetic acid
CID 14801619
[2-(2-methylpropyl)phenyl] 2-fluoroacetate
CID 150064883
[2-(chloromethyl)-3-ethylphenyl] hydrogen carbonate
CID 141173050
3-chloro-4-(2-methoxyphenyl)butan-2-one
CID 82185002

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate?
The IUPAC name of [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate (CID 66742586) is [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate?
The canonical SMILES for [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate is O=C(O)Oc1ccccc1CC(Cl)Cl.
What is the InChIKey of [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate?
The InChIKey is JEBHGTPYPACHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c10-8(11)5-6-3-1-2-4-7(6)14-9(12)13/h1-4,8H,5H2,(H,12,13).
What are the key properties of [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate?
[2-(2,2-dichloroethyl)phenyl] hydrogen carbonate has a molecular weight of 235.07 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dichloroethyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 66742586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).