4-Chlorophenethyl isocyanate

CAT: 0024-sc-232604Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-232604Size:1 g

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CAS Number

55121-08-9

Chemical Information

1-Chloro-4-(2-isocyanatoethyl)benzene

CAS Number	55121-08-9
PubChem CID	12394724
IUPAC Name	1-chloro-4-(2-isocyanatoethyl)benzene
Molecular Formula	C9H8ClNO
Molecular Weight	181.62
XLogP	3.6
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	169

SMILES

C1=CC(=CC=C1CCN=C=O)Cl

InChI

InChI=1S/C9H8ClNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2

InChIKey

UFGOQTFPJKUOBH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 55121-08-9

CID: 12394724

Formula: C9H8ClNO

MW: 181.62

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.62
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	181.0294416
Monoisotopic Mass	181.0294416
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	169
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-231639	3-Chlorophenethyl isocyanate
sc-232603	4-Chlorophenethyl bromide
sc-226597	4-Chlorophenethyl alcohol
sc-225071	2- (4-Chlorophenethyl) isothiocyanate
sc-330014	N- (4-Chlorophenethyl) -4-propoxyaniline
sc-330015	N- (4-Chlorophenethyl) cyclohexanamine
sc-330013	N- (4-Chlorophenethyl) -4-methylaniline
sc-316046	4-Butoxy-N- (4-chlorophenethyl) aniline
sc-330011	N- (4-Chlorophenethyl) -3-propoxyaniline
sc-223657A	4-Nitrophenyl isocyanate

Catalog	Name
FF07776	4-Fluorophenyl isocyanate
FB06072	4-Bromophenyl isocyanate
JCA37719	4-Phenoxyphenyl Isocyanate
FT03457	4-Tolyl isocyanate
TYD-00991-01	4-Maleimidophenyl isocyanate
267302-01	4-Chlorophenyl isocyanate
TRC-C645030-500MG	4-Chlorobenzenesulfonyl Isocyanate
OR1025580-01	4-Bromobenzyl Isocyanate
PC404017	4-Fluorobenzoyl isocyanate
267480-01	4-Cyanophenyl isocyanate