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

C9H12BClO3 — CID 67281130

IUPAC[4-(3-chloropropoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C9H12BClO3/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,12-13H,1,6-7H2
InChIKeyQEPYXWNDHGBFQI-UHFFFAOYSA-N
MW214.46 g/mol
LogP0.37
Rot. Bonds5

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

[4-(3-chloropropoxy)phenyl]boronic acid (PubChem CID 67281130) has the molecular formula C9H12BClO3 and a molecular weight of 214.46 g/mol. Its IUPAC name is [4-(3-chloropropoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-chloropropoxy)phenyl]boronic acid
PubChem CID67281130
Molecular FormulaC9H12BClO3
Molecular Weight214.46 g/mol
Exact Mass214.06
IUPAC Name[4-(3-chloropropoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C9H12BClO3/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,12-13H,1,6-7H2
InChIKeyQEPYXWNDHGBFQI-UHFFFAOYSA-N
XLogP0.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.46
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(3-chloropropoxy)benzene
CID 20523958
1-bromo-4-(3-chloropropoxy)benzene;4-[4-(3-chloropropoxy)phenyl]pyridine;pyridin-4-ylboronic acid
CID 157090921
(4-non-8-enoxyphenyl)boronic acid
CID 142423597
propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801
[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
CID 54970401
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
CID 132525851
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid
CID 82789983

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloropropoxy)phenyl]boronic acid?
The IUPAC name of [4-(3-chloropropoxy)phenyl]boronic acid (CID 67281130) is [4-(3-chloropropoxy)phenyl]boronic acid.
What is the SMILES notation for [4-(3-chloropropoxy)phenyl]boronic acid?
The canonical SMILES for [4-(3-chloropropoxy)phenyl]boronic acid is OB(O)c1ccc(OCCCCl)cc1.
What is the InChIKey of [4-(3-chloropropoxy)phenyl]boronic acid?
The InChIKey is QEPYXWNDHGBFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BClO3/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,12-13H,1,6-7H2.
What are the key properties of [4-(3-chloropropoxy)phenyl]boronic acid?
[4-(3-chloropropoxy)phenyl]boronic acid has a molecular weight of 214.46 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloropropoxy)phenyl]boronic acid is sourced from PubChem (CID 67281130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).