(3-chloro-4-hydroxy-5-methylphenyl)boronic acid

C7H8BClO3 — CID 164893215

IUPAC(3-chloro-4-hydroxy-5-methylphenyl)boronic acid
SMILESCc1cc(B(O)O)cc(Cl)c1O
InChIInChI=1S/C7H8BClO3/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3,10-12H,1H3
InChIKeyXGNWMFQZNHYDAC-UHFFFAOYSA-N
MW186.40 g/mol
LogP0.03
Rot. Bonds1

About (3-chloro-4-hydroxy-5-methylphenyl)boronic acid

(3-chloro-4-hydroxy-5-methylphenyl)boronic acid (PubChem CID 164893215) has the molecular formula C7H8BClO3 and a molecular weight of 186.40 g/mol. Its IUPAC name is (3-chloro-4-hydroxy-5-methylphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-4-hydroxy-5-methylphenyl)boronic acid
PubChem CID164893215
Molecular FormulaC7H8BClO3
Molecular Weight186.40 g/mol
Exact Mass186.03
IUPAC Name(3-chloro-4-hydroxy-5-methylphenyl)boronic acid
SMILESCc1cc(B(O)O)cc(Cl)c1O
InChIInChI=1S/C7H8BClO3/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3,10-12H,1H3
InChIKeyXGNWMFQZNHYDAC-UHFFFAOYSA-N
XLogP0.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.40
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2-methylphenol
CID 14855
2,6-Dichloro-4-methylphenol
CID 17077
2-Chloro-4-methylphenol
CID 14851
2-Chloro-6-methylphenol
CID 6898
2-Chloro-4-nonylphenol
CID 43176
2-Phenyl-6-chlorophenol
CID 61529
2,4-Dichloro-6-methylphenol
CID 15292
2,6-Dimethyl-4-chlorophenol
CID 70747
Phenol, 2,6-dichloro-4-octyl-
CID 52833
3,5-Dichlorosalicyl alcohol
CID 241196
2-Allyl-4-chlorophenol
CID 84143
Phenol, 2-chloro-6-ethyl-
CID 212558

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxy-5-methylphenyl)boronic acid?
The IUPAC name of (3-chloro-4-hydroxy-5-methylphenyl)boronic acid (CID 164893215) is (3-chloro-4-hydroxy-5-methylphenyl)boronic acid.
What is the SMILES notation for (3-chloro-4-hydroxy-5-methylphenyl)boronic acid?
The canonical SMILES for (3-chloro-4-hydroxy-5-methylphenyl)boronic acid is Cc1cc(B(O)O)cc(Cl)c1O.
What is the InChIKey of (3-chloro-4-hydroxy-5-methylphenyl)boronic acid?
The InChIKey is XGNWMFQZNHYDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO3/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3,10-12H,1H3.
What are the key properties of (3-chloro-4-hydroxy-5-methylphenyl)boronic acid?
(3-chloro-4-hydroxy-5-methylphenyl)boronic acid has a molecular weight of 186.40 g/mol, XLogP of 0.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxy-5-methylphenyl)boronic acid is sourced from PubChem (CID 164893215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).