2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol

C9H10BrClO2 — CID 68964589

IUPAC2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C[C@H](O)CBr
InChIInChI=1S/C9H10BrClO2/c10-5-8(12)4-6-3-7(11)1-2-9(6)13/h1-3,8,12-13H,4-5H2/t8-/m0/s1
InChIKeySQBLZSOEKMQKRR-QMMMGPOBSA-N
MW265.53 g/mol
LogP2.34
Rot. Bonds3

About 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol

2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol (PubChem CID 68964589) has the molecular formula C9H10BrClO2 and a molecular weight of 265.53 g/mol. Its IUPAC name is 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol
PubChem CID68964589
Molecular FormulaC9H10BrClO2
Molecular Weight265.53 g/mol
Exact Mass263.96
IUPAC Name2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C[C@H](O)CBr
InChIInChI=1S/C9H10BrClO2/c10-5-8(12)4-6-3-7(11)1-2-9(6)13/h1-3,8,12-13H,4-5H2/t8-/m0/s1
InChIKeySQBLZSOEKMQKRR-QMMMGPOBSA-N
XLogP2.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol?
The IUPAC name of 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol (CID 68964589) is 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol.
What is the SMILES notation for 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol?
The canonical SMILES for 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol is Oc1ccc(Cl)cc1C[C@H](O)CBr.
What is the InChIKey of 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol?
The InChIKey is SQBLZSOEKMQKRR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrClO2/c10-5-8(12)4-6-3-7(11)1-2-9(6)13/h1-3,8,12-13H,4-5H2/t8-/m0/s1.
What are the key properties of 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol?
2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol has a molecular weight of 265.53 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-bromo-2-hydroxypropyl]-4-chlorophenol is sourced from PubChem (CID 68964589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).