(3-chloro-2-fluoro-4-methylphenyl)boronic acid

C7H7BClFO2 — CID 134128504

IUPAC(3-chloro-2-fluoro-4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)c(F)c1Cl
InChIInChI=1S/C7H7BClFO2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,11-12H,1H3
InChIKeyZSJCOQVNSALFEJ-UHFFFAOYSA-N
MW188.39 g/mol
LogP0.47
Rot. Bonds1

About (3-chloro-2-fluoro-4-methylphenyl)boronic acid

(3-chloro-2-fluoro-4-methylphenyl)boronic acid (PubChem CID 134128504) has the molecular formula C7H7BClFO2 and a molecular weight of 188.39 g/mol. Its IUPAC name is (3-chloro-2-fluoro-4-methylphenyl)boronic acid.

Molecular Properties

Compound Name(3-chloro-2-fluoro-4-methylphenyl)boronic acid
PubChem CID134128504
Molecular FormulaC7H7BClFO2
Molecular Weight188.39 g/mol
Exact Mass188.02
IUPAC Name(3-chloro-2-fluoro-4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)c(F)c1Cl
InChIInChI=1S/C7H7BClFO2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,11-12H,1H3
InChIKeyZSJCOQVNSALFEJ-UHFFFAOYSA-N
XLogP0.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2-fluoro-4-formylphenyl)boronic acid
CID 164891758
(6-chloro-2-fluoro-3-methylphenyl)boronic acid
CID 3664842
(3-chloro-2-formyl-4-methylphenyl)boronic acid
CID 57497269
(1,8-difluoro-7-methyl-9H-fluoren-2-yl)boronic acid
CID 21019284
3-chloro-2-fluoro-4-methylbenzaldehyde
CID 118990191
1-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole
CID 166540311
(2-chloro-3-fluoro-6-methylphenyl)boronic acid
CID 155905903
(4-chloro-2-fluoro-3-methylsulfanylphenyl)boronic acid
CID 66954319
(2-chloro-3-fluoro-4-formylphenyl)boronic acid
CID 131676996
(2-chloro-5-fluoro-3-methylphenyl)boronic acid
CID 124706970
(NE)-N-[(3-chloro-2-fluoro-4-methylphenyl)methylidene]hydroxylamine
CID 126583087
(2,3-dichloro-6-fluoro-4-methylphenyl)boronic acid
CID 131676872

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluoro-4-methylphenyl)boronic acid?
The IUPAC name of (3-chloro-2-fluoro-4-methylphenyl)boronic acid (CID 134128504) is (3-chloro-2-fluoro-4-methylphenyl)boronic acid.
What is the SMILES notation for (3-chloro-2-fluoro-4-methylphenyl)boronic acid?
The canonical SMILES for (3-chloro-2-fluoro-4-methylphenyl)boronic acid is Cc1ccc(B(O)O)c(F)c1Cl.
What is the InChIKey of (3-chloro-2-fluoro-4-methylphenyl)boronic acid?
The InChIKey is ZSJCOQVNSALFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BClFO2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,11-12H,1H3.
What are the key properties of (3-chloro-2-fluoro-4-methylphenyl)boronic acid?
(3-chloro-2-fluoro-4-methylphenyl)boronic acid has a molecular weight of 188.39 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluoro-4-methylphenyl)boronic acid is sourced from PubChem (CID 134128504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).