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

C₉H₉NOCAS 14649-03-7147.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉NO
Molar mass: 147.18 g/mol
Exact mass: 147.0684 Da
Melting point: 65 °C
Boiling point: 42 °C (at 0.1 Torr)
logP: 2.08Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed10.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled87% of notifiers
H331 Toxic if inhaled10.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.8% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

14649-03-7

SMILES

C[C@H](N=C=O)c1ccccc1

InChIKey

JJSCUXAFAJEQGB-QMMMGPOBSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all

(-)-α-Methylbenzyl isocyanate
Benzene, [(1S)-1-isocyanatoethyl]-
Isocyanic acid, α-methylbenzyl ester, (-)-
Benzene, (1-isocyanatoethyl)-, (S)-
[(1S)-1-Isocyanatoethyl]benzene
(-)-α-Phenylethyl isocyanate
(-)-1-Phenylethyl isocyanate
(-)-1-Phenethyl isocyanate
(-)-(S)-α-Phenethyl isocyanate
S-(-)-α-Phenylethyl isocyanate
(S)-(-)-α-Methylbenzyl isocyanate
(-)-(S)-α-Methylbenzyl isocyanate
(S)-α-Methylbenzyl isocyanate
(S)-1-Phenylethyl isocyanate
(S)-1-Phenethyl isocyanate
(-)-(S)-α-Phenylethyl isocyanate
(S)-1-Phenyl-1-isocyanatoethane
[(S)-1-Isocyanatoethyl]benzene
(S)-(-)-Alpha-methylbenzyl isocyanate

Work with (S)-(-)-1-Phenylethyl isocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(+)-α-Methylbenzyl isocyanate33375-06-3Enantiomer

Similar compounds

(1-Isothiocyanatoethyl)benzene32393-32-160 % similar (R)-(-)-1-(1-Naphthyl)ethyl isocyanate42340-98-754 % similar 1-((1S)-1-Isocyanatoethyl)naphthalene73671-79-154 % similar 2-Phenylpropanal34713-70-741 % similar 2-Phenylpropanal93-53-841 % similar Phenyl isocyanate103-71-940 % similar Isopropyl isocyanate1795-48-839 % similar 1,1-Diphenylethane612-00-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Methoxyindole1006-94-6 (4-Methoxyphenyl)acetonitrile104-47-2 Indole-4-methanol1074-85-7 1H-Indole-7-methanol1074-87-9 Indole-5-methanol1075-25-8 6-Hydroxymethylindole1075-26-9 3,4-Dihydroisoquinolin-1(2H)-one1196-38-9 2-Methyl-1H-indol-5-ol13314-85-7

Elsewhere

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