CID 89213423

C8H8BClO — CID 89213423

IUPAC—
SMILES[B]C[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C8H8BClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,11H,5H2/t8-/m0/s1
InChIKeyJWGGORIXAKMKFD-QMMMGPOBSA-N
MW166.42 g/mol
LogP1.96
Rot. Bonds2

About CID 89213423

CID 89213423 (PubChem CID 89213423) has the molecular formula C8H8BClO and a molecular weight of 166.42 g/mol.

Molecular Properties

Compound NameCID 89213423
PubChem CID89213423
Molecular FormulaC8H8BClO
Molecular Weight166.42 g/mol
Exact Mass166.04
IUPAC Name—
SMILES[B]C[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C8H8BClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,11H,5H2/t8-/m0/s1
InChIKeyJWGGORIXAKMKFD-QMMMGPOBSA-N
XLogP1.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 13416404
1-(4-chlorophenyl)-5-methylhexan-1-ol
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2-(4-chlorophenyl)-2-hydroxyethanesulfonyl chloride
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1-(4-chlorophenyl)-2-(2,5-difluoroanilino)ethanol
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Frequently Asked Questions

What is the IUPAC name of CID 89213423?
The IUPAC name of CID 89213423 (CID 89213423) is not available.
What is the SMILES notation for CID 89213423?
The canonical SMILES for CID 89213423 is [B]C[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of CID 89213423?
The InChIKey is JWGGORIXAKMKFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H8BClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,11H,5H2/t8-/m0/s1.
What are the key properties of CID 89213423?
CID 89213423 has a molecular weight of 166.42 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89213423 is sourced from PubChem (CID 89213423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).