1-((1S)-1-Isocyanatoethyl)naphthalene

C₁₃H₁₁NOCAS 73671-79-1197.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₁NO
Molar mass: 197.24 g/mol
Exact mass: 197.0841 Da
logP: 3.24Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction88.6% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

73671-79-1

SMILES

C[C@@H](C1=CC=CC2=CC=CC=C21)N=C=O

InChIKey

GONOHGQPZFXJOJ-JTQLQIEISA-N

InChI

InChI=1S/C13H11NO/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m0/s1

Weigh it out

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

Names and synonyms

1 names

(S)-(+)-1-(1-Naphthyl)ethyl isocyanate

Work with 1-((1S)-1-Isocyanatoethyl)naphthalene

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.

(R)-(-)-1-(1-Naphthyl)ethyl isocyanate42340-98-7Enantiomer

Similar compounds

(S)-(-)-1-Phenylethyl isocyanate14649-03-754 % similar (+)-α-Methylbenzyl isocyanate33375-06-354 % similar (-)-1-(1-Naphthyl)ethylamine10420-89-046 % similar 1-(Naphthalen-1-yl)ethan-1-ol15914-84-846 % similar (+)-1-(1-Naphthyl)ethylamine3886-70-246 % similar (R)-(+)-Alpha-methyl-1-naphthalenemethanol42177-25-346 % similar 1-(1-Naphthyl)ethylamine42882-31-546 % similar 1-Naphthyl isocyanate86-84-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Aminobenzophenone1137-41-3 (7-Methoxynaphthalen-1-yl)acetonitrile138113-08-3 1,2,6,7-Tetrahydro-8H-indeno-(5,4-B)-furan-8-ylidene acetonitrile196597-79-2 2-Aminobenzophenone2835-77-0 3-Aminobenzophenone2835-78-1 4-Phenylbenzamide3815-20-1 Diphenyl ketoxime574-66-3

Elsewhere

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