1-[4-(bromomethyl)-3-chlorophenyl]ethanol

C9H10BrClO — CID 54433741

IUPAC1-[4-(bromomethyl)-3-chlorophenyl]ethanol
SMILESCC(O)c1ccc(CBr)c(Cl)c1
InChIInChI=1S/C9H10BrClO/c1-6(12)7-2-3-8(5-10)9(11)4-7/h2-4,6,12H,5H2,1H3
InChIKeyWJHHQJFLJNBWAX-UHFFFAOYSA-N
MW249.53 g/mol
LogP3.29
Rot. Bonds2

About 1-[4-(bromomethyl)-3-chlorophenyl]ethanol

1-[4-(bromomethyl)-3-chlorophenyl]ethanol (PubChem CID 54433741) has the molecular formula C9H10BrClO and a molecular weight of 249.53 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-chlorophenyl]ethanol.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-chlorophenyl]ethanol
PubChem CID54433741
Molecular FormulaC9H10BrClO
Molecular Weight249.53 g/mol
Exact Mass247.96
IUPAC Name1-[4-(bromomethyl)-3-chlorophenyl]ethanol
SMILESCC(O)c1ccc(CBr)c(Cl)c1
InChIInChI=1S/C9H10BrClO/c1-6(12)7-2-3-8(5-10)9(11)4-7/h2-4,6,12H,5H2,1H3
InChIKeyWJHHQJFLJNBWAX-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-[4-(bromomethyl)-3-chlorophenyl]ethanol?
The IUPAC name of 1-[4-(bromomethyl)-3-chlorophenyl]ethanol (CID 54433741) is 1-[4-(bromomethyl)-3-chlorophenyl]ethanol.
What is the SMILES notation for 1-[4-(bromomethyl)-3-chlorophenyl]ethanol?
The canonical SMILES for 1-[4-(bromomethyl)-3-chlorophenyl]ethanol is CC(O)c1ccc(CBr)c(Cl)c1.
What is the InChIKey of 1-[4-(bromomethyl)-3-chlorophenyl]ethanol?
The InChIKey is WJHHQJFLJNBWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO/c1-6(12)7-2-3-8(5-10)9(11)4-7/h2-4,6,12H,5H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-3-chlorophenyl]ethanol?
1-[4-(bromomethyl)-3-chlorophenyl]ethanol has a molecular weight of 249.53 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-chlorophenyl]ethanol is sourced from PubChem (CID 54433741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).