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3,4-Dichlorophenethyl isocyanate

CAT: 0024-sc-226224Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-226224Size:500 mg
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CAS Number
115706-18-8

Chemical Information

1,2-Dichloro-4-(2-isocyanatoethyl)benzene
CAS Number115706-18-8
PubChem CID3440138
IUPAC Name1,2-dichloro-4-(2-isocyanatoethyl)benzene
Molecular FormulaC9H7Cl2NO
Molecular Weight216.06
XLogP4.2
Topological Polar Surface Area29.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity204
SMILES
C1=CC(=C(C=C1CCN=C=O)Cl)Cl
InChI
InChI=1S/C9H7Cl2NO/c10-8-2-1-7(5-9(8)11)3-4-12-6-13/h1-2,5H,3-4H2
InChIKey
NWTVTCGHLQMSOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Dichloro-4-(2-isocyanatoethyl)benzene
CAS: 115706-18-8
CID: 3440138
Formula: C9H7Cl2NO
MW: 216.06
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.06
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass214.9904692
Monoisotopic Mass214.9904692
Topological Polar Surface Area29.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity204
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

Related Products

CatalogName
sc-2309522,4-Dichlorophenethyl isocyanate
sc-2311742,6-Dichlorophenethyl isocyanate
sc-2256702,4-Dichlorophenethyl bromide
sc-2309512,4-Dichlorophenethyl alcohol
sc-2235613,4-Dichlorophenyl isocyanate
sc-2320203,4-Dimethoxyphenyl isocyanate
sc-2320003,4-Difluorophenyl isocyanate
sc-2320343,4-Methylenedioxyphenethyl isocyanate
sc-223561A3,4-Dichlorophenyl isocyanate
sc-2262203,4-Dichlorobenzyl isocyanate

Alternative Products

CatalogName
PC2875K-013,4-Difluorophenyl isocyanate
FD003703,4-Dichlorophenyl isocyanate
RG-E140153-013,4-Dimethoxyphenethyl isocyanate
OR936712-013,4-Dimethylphenyl isocyanate
AR-I04054-013,4-Dimethoxyphenyl Isocyanate
OR23984-013-Chloro-4-methylphenyl isocyanate
PC3823S-013-Fluoro-4-methylphenyl isocyanate
OR159624-Bromothien-3-yl isocyanate
PC3985-014-Fluoro-3-nitrophenyl isocyanate
D16650-013,4-Dichlorophenyl isocyanate 97%

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