2-Naphthyl isocyanate

CAT: 0127-OR904280-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR904280-01Size:100 mg

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CAS Number

2243-54-1

MDL Number

MFCD00014319

Purity

98%

Smiles

O=C=Nc1ccc2ccccc2c1

Notes

When melted, may contain small amount of sediment

Chemical Information

2-Naphthyl isocyanate

CAS Number	2243-54-1
PubChem CID	16718
IUPAC Name	2-isocyanatonaphthalene
Molecular Formula	C11H7NO
Molecular Weight	169.18
XLogP	3.7
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	220

SMILES

C1=CC=C2C=C(C=CC2=C1)N=C=O

InChI

InChI=1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H

InChIKey

XIXJQNFTNSQTBT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2243-54-1

CID: 16718

Formula: C11H7NO

MW: 169.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	169.18
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	169.052763847
Monoisotopic Mass	169.052763847
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	220
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
OR30274-01	2-Bromophenyl isocyanate
OR450129-01	2-Phenylacetyl isocyanate
OR941696-01	2-Biphenylyl isocyanate
PC48411	2-Fluorobenzyl isocyanate
PC1008726-01	2-Fluorophenethyl Isocyanate
OR938567-01	2-Toluenesulfonyl isocyanate
OR0583-01	2-Methoxyphenyl isocyanate
OR6436-01	2-Chloroethyl isocyanate
OR0645-01	2-Methylphenyl isocyanate
OR450135-01	2-Nitrobenzoyl isocyanate