Phenethyl isocyanate

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CAS Number

1943-82-4

Chemical Information

Phenethyl isocyanate

2-phenylethyl isocyanate is an isocyanate having a 2-phenylethyl group attached to the nitrogen. It has a role as a hapten.

CAS Number	1943-82-4
PubChem CID	160602
IUPAC Name	2-isocyanatoethylbenzene
Molecular Formula	C9H9NO
Molecular Weight	147.17
XLogP	2.9
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	11
Formal Charge	0
Complexity	144

SMILES

C1=CC=C(C=C1)CCN=C=O

InChI

InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChIKey

HACRKYQRZABURO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1943-82-4

CID: 160602

Formula: C9H9NO

MW: 147.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	147.17
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	147.068413911
Monoisotopic Mass	147.068413911
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	144
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-234788	Diphenylmethyl isocyanate
sc-227702	Cyclohexanemethyl isocyanate
sc-257942B	Octadecyl isocyanate
sc-255690	Trichloroacetyl isocyanate
sc-227745	Decyl isocyanate
sc-236327	Pentyl isocyanate
sc-233973	Benzoyl isocyanate
sc-234467	Cyclooctyl isocyanate
sc-228920	Phenethyl isobutyrate
sc-477330	Phenethyl Carbamate