(3,4-dichloro-5-methoxyphenyl)boronic acid

C7H7BCl2O3 — CID 163201370

IUPAC(3,4-dichloro-5-methoxyphenyl)boronic acid
SMILESCOc1cc(B(O)O)cc(Cl)c1Cl
InChIInChI=1S/C7H7BCl2O3/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3
InChIKeyALEGTFLLBIANSZ-UHFFFAOYSA-N
MW220.85 g/mol
LogP0.68
Rot. Bonds2

About (3,4-dichloro-5-methoxyphenyl)boronic acid

(3,4-dichloro-5-methoxyphenyl)boronic acid (PubChem CID 163201370) has the molecular formula C7H7BCl2O3 and a molecular weight of 220.85 g/mol. Its IUPAC name is (3,4-dichloro-5-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3,4-dichloro-5-methoxyphenyl)boronic acid
PubChem CID163201370
Molecular FormulaC7H7BCl2O3
Molecular Weight220.85 g/mol
Exact Mass219.99
IUPAC Name(3,4-dichloro-5-methoxyphenyl)boronic acid
SMILESCOc1cc(B(O)O)cc(Cl)c1Cl
InChIInChI=1S/C7H7BCl2O3/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3
InChIKeyALEGTFLLBIANSZ-UHFFFAOYSA-N
XLogP0.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.85
LogP ≤ 50.68
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

(3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid
CID 53216587
(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)boronic acid
CID 56776637
[3,5-dichloro-4-(4-chloro-2-methoxyphenoxy)phenyl]boronic acid
CID 156686350
(3-butoxy-5-chloro-4-methoxyphenyl)boronic acid
CID 56776645
1,2,3,4-tetrachloro-5-methoxybenzene
CID 13649
2,4-dichloro-3,5-dimethoxyphenol
CID 154103285
3,4-dichloro-5-methoxybenzoyl chloride
CID 21483940
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(2,6-dichloro-3-methoxyphenyl)boronic acid
CID 57497288
3,4-dichloro-5-methoxybenzaldehyde
CID 21483929
[4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid
CID 133057230
(3-chloro-4-hydroxy-5-methylphenyl)boronic acid
CID 164893215

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloro-5-methoxyphenyl)boronic acid?
The IUPAC name of (3,4-dichloro-5-methoxyphenyl)boronic acid (CID 163201370) is (3,4-dichloro-5-methoxyphenyl)boronic acid.
What is the SMILES notation for (3,4-dichloro-5-methoxyphenyl)boronic acid?
The canonical SMILES for (3,4-dichloro-5-methoxyphenyl)boronic acid is COc1cc(B(O)O)cc(Cl)c1Cl.
What is the InChIKey of (3,4-dichloro-5-methoxyphenyl)boronic acid?
The InChIKey is ALEGTFLLBIANSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BCl2O3/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,11-12H,1H3.
What are the key properties of (3,4-dichloro-5-methoxyphenyl)boronic acid?
(3,4-dichloro-5-methoxyphenyl)boronic acid has a molecular weight of 220.85 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloro-5-methoxyphenyl)boronic acid is sourced from PubChem (CID 163201370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).