Methadone Impurity 15

CAT: 1299-RM-M052815-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M052815-02Size:25 mg

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CAS Number

5798-79-8

Synonyms

2-bromo-2-phenylacetonitrile

Molecular Formula

C8H6BrN

Molecular Weight

196.04

Target Alternative Name

Methadone

Product Name Synonym

2-bromo-2-phenylacetonitrile

Chemical Information

Bromobenzyl Cyanide

Bromobenzyl cyanides appears as a chemical warfare tear gas agent. A mixture of isomers: 2-bromobenzyl cyanide is a liquid (melting point 34 °F); 3-bromobenzyl cyanide is a pale yellow crystalline solid melting at 77 °F to give a colorless liquid; 4-bromobenzyl cyanide is a solid melting at 118 °F. All are denser than water and insoluble in water. Hence sink in water. Lachrymator: the vapors are irritating to the eyes and mucous membranes. Exposure to high concentrations may be fatal. Produces toxic oxides of nitrogen during combustion.

CAS Number	5798-79-8
PubChem CID	22044
IUPAC Name	2-bromo-2-phenylacetonitrile
Molecular Formula	C8H6BrN
Molecular Weight	196.04
XLogP	2.5
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	141

SMILES

C1=CC=C(C=C1)C(C#N)Br

InChI

InChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H

InChIKey

XUHFBOUSHUEAQZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5798-79-8

CID: 22044

Formula: C8H6BrN

MW: 196.04

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	196.04
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	194.96836
Monoisotopic Mass	194.96836
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	141
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Methadone Impurity 15

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