1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid

C14H16BBrO2 — CID 158098568

IUPAC1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1.Cc1ccc(Br)cc1
InChIInChI=1S/C7H9BO2.C7H7Br/c1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(8)5-3-6/h2-5,9-10H,1H3;2-5H,1H3
InChIKeyFOYVQRMFUNOYRI-UHFFFAOYSA-N
MW307.00 g/mol
LogP2.43
Rot. Bonds1

About 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid

1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid (PubChem CID 158098568) has the molecular formula C14H16BBrO2 and a molecular weight of 307.00 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
PubChem CID158098568
Molecular FormulaC14H16BBrO2
Molecular Weight307.00 g/mol
Exact Mass306.04
IUPAC Name1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
SMILESCc1ccc(B(O)O)cc1.Cc1ccc(Br)cc1
InChIInChI=1S/C7H9BO2.C7H7Br/c1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(8)5-3-6/h2-5,9-10H,1H3;2-5H,1H3
InChIKeyFOYVQRMFUNOYRI-UHFFFAOYSA-N
XLogP2.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.00
LogP ≤ 52.43
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

1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
CID 159137046
ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114
(4-methylphenyl)boronic acid;sulfur monoxide
CID 177162052
1-bromo-4-methylbenzene;trihydrofluoride
CID 172815118
magnesium;1-bromo-4-methylbenzene;hydride
CID 173035021
1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid
CID 159303524
CID 158374433
CID 158374433
1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-methylphenyl)benzene
CID 132604288
bis(4-methylphenyl)borinic acid;methane
CID 158859792
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
2-methylfuran;(4-methylphenyl)boronic acid
CID 159728108
(4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene
CID 159460743

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid?
The IUPAC name of 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid (CID 158098568) is 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid.
What is the SMILES notation for 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid?
The canonical SMILES for 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid is Cc1ccc(B(O)O)cc1.Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid?
The InChIKey is FOYVQRMFUNOYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BO2.C7H7Br/c1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(8)5-3-6/h2-5,9-10H,1H3;2-5H,1H3.
What are the key properties of 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid?
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid has a molecular weight of 307.00 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid is sourced from PubChem (CID 158098568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).