(S) - (-) -1-Phenylethyl isocyanate

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CAT#:1596-AR-I04055-01Size:10 Units

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CAS Number

14649-03-7

Molecular Formula

C9H9NO

Molecular Weight

147.18

API Name

Isocyanate

Chemical Information

(S)-(-)-1-Phenylethyl isocyanate

CAS Number	14649-03-7
PubChem CID	2724173
IUPAC Name	[(1S)-1-isocyanatoethyl]benzene
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	2
Heavy Atom Count	11
Formal Charge	0
Complexity	155

SMILES

C[C@@H](C1=CC=CC=C1)N=C=O

InChI

InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1

InChIKey

JJSCUXAFAJEQGB-QMMMGPOBSA-N

Chemical Structure

2D Structure

CAS: 14649-03-7

CID: 2724173

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	2
Exact Mass	147.068413911
Monoisotopic Mass	147.068413911
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	155
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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
AR-I01059-01	(S, S) -N- (1-Phenylethyl) Ibuprofen Amide
AR-I04053-01	Phenethyl Isocyanate
AR-A02469-01	(S, Z) -ethyl 2- ((1-phenylethyl) imino) acetate
AR-M05292-01	(±) -1-Phenylethyl Alcohol
AR-I04059-01	Cyclohexyl Isocyanate
AR-I04060-01	Methyl Isocyanate
AR-M03523-01	Chlorosulfonyl Isocyanate
AR-F09434-01	1- (1-Phenylethyl) pyridinium chloride
AR-M03804-01	Phenylethyl diethylmalonate
AR-I04057-01	Tert-Butyl Isocyanate

Catalog	Name
OR11236-01	Phenylethyl isocyanate
RG-M052021-01	(R) - (+) -1-Phenylethyl Isocyanate
P11930-01	B-Phenylethyl isocyanate 98%
410143-01	1-Naphthyl Isocyanate
sc-229754	1-Adamantyl isocyanate
sc-280076	(S)-(+)-1-Cyclohexylethyl isocyanate
sc-272327	(S) - (+) -1-Indanyl isocyanate
sc-280061	(R) - (-) -1-Cyclohexylethyl isocyanate
OR11220-01	Naphth-1-yl isocyanate
sc-272147	(R) - (-) -1-Indanyl isocyanate