Plerixafor Impurity 9

CAT: 1299-RM-P122435-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P122435-02Size:25 mg

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CAS Number

80413-59-8

Synonyms

1- (bromomethyl) -4- (dibromomethyl) benzene

Molecular Formula

C8H7Br3

Molecular Weight

342.86

Target Alternative Name

Plerixafor

Product Name Synonym

1- (bromomethyl) -4- (dibromomethyl) benzene

Chemical Information

1-(Bromomethyl)-4-(dibromomethyl)benzene

CAS Number	80413-59-8
PubChem CID	2750261
IUPAC Name	1-(bromomethyl)-4-(dibromomethyl)benzene
Molecular Formula	C8H7Br3
Molecular Weight	342.85
XLogP	3.9
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	106

SMILES

C1=CC(=CC=C1CBr)C(Br)Br

InChI

InChI=1S/C8H7Br3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,8H,5H2

InChIKey

FTUFZKWDDCIZAC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 80413-59-8

CID: 2750261

Formula: C8H7Br3

MW: 342.85

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.85
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Exact Mass	341.80774
Monoisotopic Mass	339.80979
Topological Polar Surface Area	0 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	106
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes