Erlotinib Impurity 113

CAT: 1299-RM-E122113-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E122113-01Size:10 mg

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CAS Number

115665-66-2

Synonyms

(Z) -1- (2-bromovinyl) -3-nitrobenzene

Molecular Formula

C8H6BrNO2

Molecular Weight

228.05

Target Alternative Name

Erlotinib

Product Name Synonym

(Z) -1- (2-bromovinyl) -3-nitrobenzene

Chemical Information

(Z)-1-(2-Bromovinyl)-3-nitrobenzene

CAS Number	115665-66-2
PubChem CID	11206926
IUPAC Name	1-[(Z)-2-bromoethenyl]-3-nitrobenzene
Molecular Formula	C8H6BrNO2
Molecular Weight	228.04
XLogP	2.7
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	188

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])/C=C\Br

InChI

InChI=1S/C8H6BrNO2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-6H/b5-4-

InChIKey

YOTXPVFRAUVUQD-PLNGDYQASA-N

Chemical Structure

2D Structure

CAS: 115665-66-2

CID: 11206926

Formula: C8H6BrNO2

MW: 228.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.04
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	226.95819
Monoisotopic Mass	226.95819
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	188
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes