1-bromo-2-(3-chloropropoxy)benzene

C9H10BrClO — CID 22048648

IUPAC1-bromo-2-(3-chloropropoxy)benzene
SMILESClCCCOc1ccccc1Br
InChIInChI=1S/C9H10BrClO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7H2
InChIKeyLIXYXHHAKCIOIB-UHFFFAOYSA-N
MW249.53 g/mol
LogP3.46
Rot. Bonds4

About 1-bromo-2-(3-chloropropoxy)benzene

1-bromo-2-(3-chloropropoxy)benzene (PubChem CID 22048648) has the molecular formula C9H10BrClO and a molecular weight of 249.53 g/mol. Its IUPAC name is 1-bromo-2-(3-chloropropoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-(3-chloropropoxy)benzene
PubChem CID22048648
Molecular FormulaC9H10BrClO
Molecular Weight249.53 g/mol
Exact Mass247.96
IUPAC Name1-bromo-2-(3-chloropropoxy)benzene
SMILESClCCCOc1ccccc1Br
InChIInChI=1S/C9H10BrClO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7H2
InChIKeyLIXYXHHAKCIOIB-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
1-bromo-2-(4-ethylhexoxy)benzene
CID 141091967
3-(2-bromophenoxy)propylhydrazine
CID 94688539
1-bromo-3-(3-chloropropoxy)-2-(difluoromethyl)benzene
CID 129020958
4-(2-bromophenoxy)butyl-methylazanium
CID 7454617
1-(3-chloropropoxy)-2-iodobenzene
CID 43479699
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
(2-bromophenoxy)methanamine
CID 57278354
1-(3-chloropropoxy)naphthalene
CID 12685615
7-(2-bromophenoxy)heptanoic acid
CID 39423766
N'-[2-(2-bromophenoxy)ethyl]ethane-1,2-diamine;dihydrochloride
CID 69275255

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-chloropropoxy)benzene?
The IUPAC name of 1-bromo-2-(3-chloropropoxy)benzene (CID 22048648) is 1-bromo-2-(3-chloropropoxy)benzene.
What is the SMILES notation for 1-bromo-2-(3-chloropropoxy)benzene?
The canonical SMILES for 1-bromo-2-(3-chloropropoxy)benzene is ClCCCOc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(3-chloropropoxy)benzene?
The InChIKey is LIXYXHHAKCIOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5H,3,6-7H2.
What are the key properties of 1-bromo-2-(3-chloropropoxy)benzene?
1-bromo-2-(3-chloropropoxy)benzene has a molecular weight of 249.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-chloropropoxy)benzene is sourced from PubChem (CID 22048648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).