(2-propoxyphenyl)boronic acid

C9H13BO3 — CID 4219796

IUPAC(2-propoxyphenyl)boronic acid
SMILESCCCOc1ccccc1B(O)O
InChIInChI=1S/C9H13BO3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6,11-12H,2,7H2,1H3
InChIKeyZDPMWYOVDLDQDT-UHFFFAOYSA-N
MW180.01 g/mol
LogP0.16
Rot. Bonds4

About (2-propoxyphenyl)boronic acid

(2-propoxyphenyl)boronic acid (PubChem CID 4219796) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is (2-propoxyphenyl)boronic acid.

Molecular Properties

Compound Name(2-propoxyphenyl)boronic acid
PubChem CID4219796
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Name(2-propoxyphenyl)boronic acid
SMILESCCCOc1ccccc1B(O)O
InChIInChI=1S/C9H13BO3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6,11-12H,2,7H2,1H3
InChIKeyZDPMWYOVDLDQDT-UHFFFAOYSA-N
XLogP0.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl)boronic acid
CID 2734902
[2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648198
[2-[2-(diethylamino)ethoxy]phenyl]boronic acid
CID 43145279
potassium 2-propoxyphenolate
CID 23686802
(2-methoxyphenyl)boronic acid
CID 2733958
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
[4-(methoxymethoxy)-2-propoxyphenyl]boronic acid
CID 141056028
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
1-(2-propoxyphenyl)ethanol
CID 43503976
(4-phenyl-3-propoxyphenyl)boronic acid
CID 91576378
1-(2-propoxyphenyl)pyrazole
CID 91373275
ethane;1-ethoxy-2-propoxybenzene;formic acid
CID 142473049

Frequently Asked Questions

What is the IUPAC name of (2-propoxyphenyl)boronic acid?
The IUPAC name of (2-propoxyphenyl)boronic acid (CID 4219796) is (2-propoxyphenyl)boronic acid.
What is the SMILES notation for (2-propoxyphenyl)boronic acid?
The canonical SMILES for (2-propoxyphenyl)boronic acid is CCCOc1ccccc1B(O)O.
What is the InChIKey of (2-propoxyphenyl)boronic acid?
The InChIKey is ZDPMWYOVDLDQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6,11-12H,2,7H2,1H3.
What are the key properties of (2-propoxyphenyl)boronic acid?
(2-propoxyphenyl)boronic acid has a molecular weight of 180.01 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propoxyphenyl)boronic acid is sourced from PubChem (CID 4219796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).