1-bromopropane;propylbenzene

C12H19Br — CID 158382353

IUPAC1-bromopropane;propylbenzene
SMILESCCCBr.CCCc1ccccc1
InChIInChI=1S/C9H12.C3H7Br/c1-2-6-9-7-4-3-5-8-9;1-2-3-4/h3-5,7-8H,2,6H2,1H3;2-3H2,1H3
InChIKeyGVYJBMZJBXJDBY-UHFFFAOYSA-N
MW243.19 g/mol
LogP4.43
Rot. Bonds3

About 1-bromopropane;propylbenzene

1-bromopropane;propylbenzene (PubChem CID 158382353) has the molecular formula C12H19Br and a molecular weight of 243.19 g/mol. Its IUPAC name is 1-bromopropane;propylbenzene.

Molecular Properties

Compound Name1-bromopropane;propylbenzene
PubChem CID158382353
Molecular FormulaC12H19Br
Molecular Weight243.19 g/mol
Exact Mass242.07
IUPAC Name1-bromopropane;propylbenzene
SMILESCCCBr.CCCc1ccccc1
InChIInChI=1S/C9H12.C3H7Br/c1-2-6-9-7-4-3-5-8-9;1-2-3-4/h3-5,7-8H,2,6H2,1H3;2-3H2,1H3
InChIKeyGVYJBMZJBXJDBY-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 54.43
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

propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036
carbanide;ethane;lanthanum;propane;propylbenzene
CID 161064679
ethane;ethylbenzene;propylbenzene
CID 153343160
ethane;ethylbenzene;propylbenzene
CID 144852867
potassium;hydride;propylbenzene
CID 174749122
butylbenzene;propylbenzene
CID 142022125
lithium;ethyne;propylbenzene
CID 174833014
benzene;propylbenzene;toluene
CID 142060228
phenol;propylbenzene
CID 18469730
deuteriomethane;fluoromethane;propylbenzene
CID 91154303
isocyanic acid;propylbenzene
CID 87313673

Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;propylbenzene?
The IUPAC name of 1-bromopropane;propylbenzene (CID 158382353) is 1-bromopropane;propylbenzene.
What is the SMILES notation for 1-bromopropane;propylbenzene?
The canonical SMILES for 1-bromopropane;propylbenzene is CCCBr.CCCc1ccccc1.
What is the InChIKey of 1-bromopropane;propylbenzene?
The InChIKey is GVYJBMZJBXJDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C3H7Br/c1-2-6-9-7-4-3-5-8-9;1-2-3-4/h3-5,7-8H,2,6H2,1H3;2-3H2,1H3.
What are the key properties of 1-bromopropane;propylbenzene?
1-bromopropane;propylbenzene has a molecular weight of 243.19 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane;propylbenzene is sourced from PubChem (CID 158382353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).