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A-Bromo-o-tolunitrile 98%

CAT: 0286-B25038-01Size: 5 gDry Ice: NoHazardous: Yes
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CAT#:0286-B25038-01Size:5 g
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CAS Number
22115-41-9
Synonyms
2- (Bromomethyl) benzonitrile; 2-Cyanobenzyl bromide
UN Code
UN3261
Pictogram
05 - Corrosive; 07 - Irritant
UDF Signal Word
Danger
MDL Number
MFCD00001794
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H314 Causes severe skin burns and eye damage; H318 Causes serious eye damage; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Corrosive Solid, Acidic, Organic, N.O.S.
DOT Classification
Class 8
Packaging Group
PGII
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

2-(Bromomethyl)benzonitrile
CAS Number22115-41-9
PubChem CID89599
IUPAC Name2-(bromomethyl)benzonitrile
Molecular FormulaC8H6BrN
Molecular Weight196.04
XLogP2.4
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity147
SMILES
C1=CC=C(C(=C1)CBr)C#N
InChI
InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChIKey
QGXNHCXKWFNKCG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Bromomethyl)benzonitrile
CAS: 22115-41-9
CID: 89599
Formula: C8H6BrN
MW: 196.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight196.04
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass194.96836
Monoisotopic Mass194.96836
Topological Polar Surface Area23.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity147
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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