(4-chloro-2-ethylphenyl) hydrogen carbonate

C9H9ClO3 — CID 67350098

IUPAC(4-chloro-2-ethylphenyl) hydrogen carbonate
SMILESCCc1cc(Cl)ccc1OC(=O)O
InChIInChI=1S/C9H9ClO3/c1-2-6-5-7(10)3-4-8(6)13-9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyXLNPWLGQQJAVHA-UHFFFAOYSA-N
MW200.62 g/mol
LogP2.96
Rot. Bonds2

About (4-chloro-2-ethylphenyl) hydrogen carbonate

(4-chloro-2-ethylphenyl) hydrogen carbonate (PubChem CID 67350098) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is (4-chloro-2-ethylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-chloro-2-ethylphenyl) hydrogen carbonate
PubChem CID67350098
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name(4-chloro-2-ethylphenyl) hydrogen carbonate
SMILESCCc1cc(Cl)ccc1OC(=O)O
InChIInChI=1S/C9H9ClO3/c1-2-6-5-7(10)3-4-8(6)13-9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyXLNPWLGQQJAVHA-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
[4-chloro-2-(4-methylphenyl)phenyl] hydrogen carbonate
CID 54216308
5-[(4-chloro-2-ethylphenoxy)methyl]-2-ethylphenol
CID 12708586
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
CID 70523873
(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 82092658
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
1-(2-benzyl-4-chlorophenoxy)propan-2-one
CID 60626538
3-[(5-chloro-2-propoxyphenyl)methylamino]propanoic acid
CID 102536603
(2,3-diethyl-4-propylphenyl) hydrogen carbonate
CID 67181517
1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one
CID 134616753

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-ethylphenyl) hydrogen carbonate?
The IUPAC name of (4-chloro-2-ethylphenyl) hydrogen carbonate (CID 67350098) is (4-chloro-2-ethylphenyl) hydrogen carbonate.
What is the SMILES notation for (4-chloro-2-ethylphenyl) hydrogen carbonate?
The canonical SMILES for (4-chloro-2-ethylphenyl) hydrogen carbonate is CCc1cc(Cl)ccc1OC(=O)O.
What is the InChIKey of (4-chloro-2-ethylphenyl) hydrogen carbonate?
The InChIKey is XLNPWLGQQJAVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-2-6-5-7(10)3-4-8(6)13-9(11)12/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of (4-chloro-2-ethylphenyl) hydrogen carbonate?
(4-chloro-2-ethylphenyl) hydrogen carbonate has a molecular weight of 200.62 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-ethylphenyl) hydrogen carbonate is sourced from PubChem (CID 67350098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).