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2-Bromo-5-fluorophenylurea

CAT: 0127-PC501508Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-PC501508Size:1 Each
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CAS Number
1691632-02-6
MDL Number
MFCD28397858
Purity
=95%
Smiles
NC(=O)Nc1cc(F)ccc1Br

Chemical Information

2-Bromo-5-fluorophenylurea
CAS Number1691632-02-6
PubChem CID99639427
IUPAC Name(2-bromo-5-fluorophenyl)urea
Molecular FormulaC7H6BrFN2O
Molecular Weight233.04
XLogP1.3
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity179
SMILES
C1=CC(=C(C=C1F)NC(=O)N)Br
InChI
InChI=1S/C7H6BrFN2O/c8-5-2-1-4(9)3-6(5)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
YUXRONLQVVDAIQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromo-5-fluorophenylurea
CAS: 1691632-02-6
CID: 99639427
Formula: C7H6BrFN2O
MW: 233.04
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight233.04
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass231.96475
Monoisotopic Mass231.96475
Topological Polar Surface Area55.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity179
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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