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2,5-Dichlorobenzonitrile

CAT: 0286-D13840Size: 5 gDry Ice: NoHazardous: No
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CAT#:0286-D13840Size:5 g
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CAS Number
21663-61-6
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00019741
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H320 Causes eye irritation; H332 Harmful if inhaled.
Precautions
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; 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

2,5-Dichlorobenzonitrile
CAS Number21663-61-6
PubChem CID89000
IUPAC Name2,5-dichlorobenzonitrile
Molecular FormulaC7H3Cl2N
Molecular Weight172.01
XLogP2.6
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity160
SMILES
C1=CC(=C(C=C1Cl)C#N)Cl
InChI
InChI=1S/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
InChIKey
LNGWRTKJZCBXGT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dichlorobenzonitrile
CAS: 21663-61-6
CID: 89000
Formula: C7H3Cl2N
MW: 172.01
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.01
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass170.9642545
Monoisotopic Mass170.9642545
Topological Polar Surface Area23.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity160
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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