3-(3-bromopropyl)-4-(chloromethyl)phenol

C10H12BrClO — CID 131307247

IUPAC3-(3-bromopropyl)-4-(chloromethyl)phenol
SMILESOc1ccc(CCl)c(CCCBr)c1
InChIInChI=1S/C10H12BrClO/c11-5-1-2-8-6-10(13)4-3-9(8)7-12/h3-4,6,13H,1-2,5,7H2
InChIKeyHECUCZAFSPLQGL-UHFFFAOYSA-N
MW263.56 g/mol
LogP3.46
Rot. Bonds4

About 3-(3-bromopropyl)-4-(chloromethyl)phenol

3-(3-bromopropyl)-4-(chloromethyl)phenol (PubChem CID 131307247) has the molecular formula C10H12BrClO and a molecular weight of 263.56 g/mol. Its IUPAC name is 3-(3-bromopropyl)-4-(chloromethyl)phenol.

Molecular Properties

Compound Name3-(3-bromopropyl)-4-(chloromethyl)phenol
PubChem CID131307247
Molecular FormulaC10H12BrClO
Molecular Weight263.56 g/mol
Exact Mass261.98
IUPAC Name3-(3-bromopropyl)-4-(chloromethyl)phenol
SMILESOc1ccc(CCl)c(CCCBr)c1
InChIInChI=1S/C10H12BrClO/c11-5-1-2-8-6-10(13)4-3-9(8)7-12/h3-4,6,13H,1-2,5,7H2
InChIKeyHECUCZAFSPLQGL-UHFFFAOYSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-3-(3-chloropropyl)phenol
CID 131386384
4-(3-bromopropyl)-3-sulfanylphenol
CID 131168124
2-(3-bromopropyl)-5-(chloromethyl)phenol
CID 131308340
1-(3-bromopropyl)-4-chloro-2-(chloromethyl)benzene
CID 118830925
2-(3-bromopropyl)-5-chlorophenol
CID 118836469
4-(chloromethyl)-3-fluorophenol
CID 54246792
2-(3-hydroxypropyl)benzene-1,4-diol
CID 19362191
4-bromo-2-butyl-1-(chloromethyl)benzene
CID 118230825
4-(2-bromoethyl)-3-methylphenol
CID 154476317
4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
CID 131431431
3-(3-bromopropyl)-2-fluorophenol
CID 131093499
4-bromo-3-(3-hydroxypropyl)phenol
CID 66845048

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-4-(chloromethyl)phenol?
The IUPAC name of 3-(3-bromopropyl)-4-(chloromethyl)phenol (CID 131307247) is 3-(3-bromopropyl)-4-(chloromethyl)phenol.
What is the SMILES notation for 3-(3-bromopropyl)-4-(chloromethyl)phenol?
The canonical SMILES for 3-(3-bromopropyl)-4-(chloromethyl)phenol is Oc1ccc(CCl)c(CCCBr)c1.
What is the InChIKey of 3-(3-bromopropyl)-4-(chloromethyl)phenol?
The InChIKey is HECUCZAFSPLQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO/c11-5-1-2-8-6-10(13)4-3-9(8)7-12/h3-4,6,13H,1-2,5,7H2.
What are the key properties of 3-(3-bromopropyl)-4-(chloromethyl)phenol?
3-(3-bromopropyl)-4-(chloromethyl)phenol has a molecular weight of 263.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-4-(chloromethyl)phenol is sourced from PubChem (CID 131307247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).