[4-(3-bromopropyl)phenyl]boronic acid

C9H12BBrO2 — CID 155897994

IUPAC[4-(3-bromopropyl)phenyl]boronic acid
SMILESOB(O)c1ccc(CCCBr)cc1
InChIInChI=1S/C9H12BBrO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,12-13H,1-2,7H2
InChIKeyBCWJQETTYWQOKR-UHFFFAOYSA-N
MW242.91 g/mol
LogP0.69
Rot. Bonds4

About [4-(3-bromopropyl)phenyl]boronic acid

[4-(3-bromopropyl)phenyl]boronic acid (PubChem CID 155897994) has the molecular formula C9H12BBrO2 and a molecular weight of 242.91 g/mol. Its IUPAC name is [4-(3-bromopropyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-bromopropyl)phenyl]boronic acid
PubChem CID155897994
Molecular FormulaC9H12BBrO2
Molecular Weight242.91 g/mol
Exact Mass242.01
IUPAC Name[4-(3-bromopropyl)phenyl]boronic acid
SMILESOB(O)c1ccc(CCCBr)cc1
InChIInChI=1S/C9H12BBrO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,12-13H,1-2,7H2
InChIKeyBCWJQETTYWQOKR-UHFFFAOYSA-N
XLogP0.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.91
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
[4-[4-(dimethylamino)butyl]phenyl]boronic acid
CID 71307608
1,4-bis(8-bromooctyl)benzene
CID 19907449
[4-(2-bromoethoxymethyl)phenyl]boronic acid
CID 119083702
3-bromopropylbenzene;6-phenylhexan-1-ol
CID 157464823
[4-(2-methylperoxyethyl)phenyl]boronic acid
CID 140869008
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
1-(3-bromopropyl)-4-methylsulfanylbenzene
CID 53433990
[4-(bromomethyl)phenyl]boronic acid;oxolane
CID 157137477
(4-ethylphenyl)boronic acid;octane
CID 165134887
[4-(2-methylbutyl)phenyl]boronic acid
CID 18754957
sodium 4-(3-bromopropyl)benzenesulfonate
CID 87826363

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromopropyl)phenyl]boronic acid?
The IUPAC name of [4-(3-bromopropyl)phenyl]boronic acid (CID 155897994) is [4-(3-bromopropyl)phenyl]boronic acid.
What is the SMILES notation for [4-(3-bromopropyl)phenyl]boronic acid?
The canonical SMILES for [4-(3-bromopropyl)phenyl]boronic acid is OB(O)c1ccc(CCCBr)cc1.
What is the InChIKey of [4-(3-bromopropyl)phenyl]boronic acid?
The InChIKey is BCWJQETTYWQOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BBrO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,12-13H,1-2,7H2.
What are the key properties of [4-(3-bromopropyl)phenyl]boronic acid?
[4-(3-bromopropyl)phenyl]boronic acid has a molecular weight of 242.91 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromopropyl)phenyl]boronic acid is sourced from PubChem (CID 155897994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).