3-bromopropylbenzene

C9H11Br — CID 12503

IUPAC3-bromopropylbenzene
SMILESBrCCCc1ccccc1
InChIInChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXMZQWZJMTBCUFT-UHFFFAOYSA-N
MW199.09 g/mol
LogP3.01
Rot. Bonds3

About 3-bromopropylbenzene

3-bromopropylbenzene (PubChem CID 12503) has the molecular formula C9H11Br and a molecular weight of 199.09 g/mol. Its IUPAC name is 3-bromopropylbenzene.

Molecular Properties

Compound Name3-bromopropylbenzene
PubChem CID12503
Molecular FormulaC9H11Br
Molecular Weight199.09 g/mol
Exact Mass198.00
IUPAC Name3-bromopropylbenzene
SMILESBrCCCc1ccccc1
InChIInChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXMZQWZJMTBCUFT-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
P-Xylene
CID 7809
Cumene
CID 7406
Butylbenzene
CID 7705
1-Ethenyl-4-methylbenzene
CID 12161
Pentylbenzene
CID 10864
Propylbenzene
CID 7668
Bromobenzyl Cyanide
CID 22044

Frequently Asked Questions

What is the IUPAC name of 3-bromopropylbenzene?
The IUPAC name of 3-bromopropylbenzene (CID 12503) is 3-bromopropylbenzene.
What is the SMILES notation for 3-bromopropylbenzene?
The canonical SMILES for 3-bromopropylbenzene is BrCCCc1ccccc1.
What is the InChIKey of 3-bromopropylbenzene?
The InChIKey is XMZQWZJMTBCUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-bromopropylbenzene?
3-bromopropylbenzene has a molecular weight of 199.09 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropylbenzene is sourced from PubChem (CID 12503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).