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

C9H10BrClO — CID 16784255

IUPAC1-bromo-3-(3-chloropropoxy)benzene
SMILESClCCCOc1cccc(Br)c1
InChIInChI=1S/C9H10BrClO/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-4,7H,2,5-6H2
InChIKeyLJYRPZVVDMWBTP-UHFFFAOYSA-N
MW249.53 g/mol
LogP3.46
Rot. Bonds4

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

1-bromo-3-(3-chloropropoxy)benzene (PubChem CID 16784255) has the molecular formula C9H10BrClO and a molecular weight of 249.53 g/mol. Its IUPAC name is 1-bromo-3-(3-chloropropoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-chloropropoxy)benzene
PubChem CID16784255
Molecular FormulaC9H10BrClO
Molecular Weight249.53 g/mol
Exact Mass247.96
IUPAC Name1-bromo-3-(3-chloropropoxy)benzene
SMILESClCCCOc1cccc(Br)c1
InChIInChI=1S/C9H10BrClO/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-4,7H,2,5-6H2
InChIKeyLJYRPZVVDMWBTP-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

4-Bromodiphenyl Ether
CID 7565
Benzene, (2-chloroethoxy)-
CID 12156
3-Bromoanisole
CID 16971
4-Bromophenetole
CID 68523
2-Bromophenetole
CID 68500
(3-Chloropropoxy)benzene
CID 76917
3-Bromodiphenyl ether
CID 96165
Benzene, (3-bromopropoxy)-
CID 68522
(4-Bromobutoxy)benzene
CID 70986
2-Bromoethyl p-bromophenyl ether
CID 87797
4-Butoxybromobenzene
CID 142395
1-Bromo-4-(propan-2-yloxy)benzene
CID 228088

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-chloropropoxy)benzene?
The IUPAC name of 1-bromo-3-(3-chloropropoxy)benzene (CID 16784255) is 1-bromo-3-(3-chloropropoxy)benzene.
What is the SMILES notation for 1-bromo-3-(3-chloropropoxy)benzene?
The canonical SMILES for 1-bromo-3-(3-chloropropoxy)benzene is ClCCCOc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3-chloropropoxy)benzene?
The InChIKey is LJYRPZVVDMWBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-4,7H,2,5-6H2.
What are the key properties of 1-bromo-3-(3-chloropropoxy)benzene?
1-bromo-3-(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-3-(3-chloropropoxy)benzene is sourced from PubChem (CID 16784255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).