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4-Pentylbromobenzene

CAT: 0572-TRC-P279790-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P279790-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51554-95-1
Synonyms
1-Bromo-4-pentylbenzene; 4-Pentylbromobenzene; 4-n-Pentylbromobenzene; p-Pentylbromobenzene; p-Pentylphenyl Bromide;
Hazard Statement
Combustible liquid and vapour; UN number: UN3077; Packing Group: III
Smiles
BrC1=CC=C(CCCCC)C=C1
Molecular Formula
C11H15Br
Molecular Weight
227.14
InChI
InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
Additionnal Information
IUPAC name: 1-bromo-4-pentylbenzene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-Bromo-4-pentylbenzene
CAS Number51554-95-1
PubChem CID2735599
IUPAC Name1-bromo-4-pentylbenzene
Molecular FormulaC11H15Br
Molecular Weight227.14
XLogP4.8
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Heavy Atom Count12
Formal Charge0
Complexity104
SMILES
CCCCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C11H15Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
InChIKey
SGCJPYYTVBHQGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Bromo-4-pentylbenzene
CAS: 51554-95-1
CID: 2735599
Formula: C11H15Br
MW: 227.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight227.14
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Exact Mass226.03571
Monoisotopic Mass226.03571
Topological Polar Surface Area0 Ų
Heavy Atom Count12
Formal Charge0
Complexity104
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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