(3-chloro-2-methylphenyl)boronic acid

C7H8BClO2 — CID 3744103

IUPAC(3-chloro-2-methylphenyl)boronic acid
SMILESCc1c(Cl)cccc1B(O)O
InChIInChI=1S/C7H8BClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,10-11H,1H3
InChIKeyBJPNVVXTUYMJPN-UHFFFAOYSA-N
MW170.40 g/mol
LogP0.33
Rot. Bonds1

About (3-chloro-2-methylphenyl)boronic acid

(3-chloro-2-methylphenyl)boronic acid (PubChem CID 3744103) has the molecular formula C7H8BClO2 and a molecular weight of 170.40 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)boronic acid
PubChem CID3744103
Molecular FormulaC7H8BClO2
Molecular Weight170.40 g/mol
Exact Mass170.03
IUPAC Name(3-chloro-2-methylphenyl)boronic acid
SMILESCc1c(Cl)cccc1B(O)O
InChIInChI=1S/C7H8BClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,10-11H,1H3
InChIKeyBJPNVVXTUYMJPN-UHFFFAOYSA-N
XLogP0.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.40
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)boronic acid?
The IUPAC name of (3-chloro-2-methylphenyl)boronic acid (CID 3744103) is (3-chloro-2-methylphenyl)boronic acid.
What is the SMILES notation for (3-chloro-2-methylphenyl)boronic acid?
The canonical SMILES for (3-chloro-2-methylphenyl)boronic acid is Cc1c(Cl)cccc1B(O)O.
What is the InChIKey of (3-chloro-2-methylphenyl)boronic acid?
The InChIKey is BJPNVVXTUYMJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,10-11H,1H3.
What are the key properties of (3-chloro-2-methylphenyl)boronic acid?
(3-chloro-2-methylphenyl)boronic acid has a molecular weight of 170.40 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)boronic acid is sourced from PubChem (CID 3744103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).