4-Isothiocyanato-N,N-dimethyl-1-naphthalenamine

C₁₃H₁₂N₂SCAS 29711-79-3228.31 g/mol

Open in Covalent MOL file

Isothiocyanate Tertiary amine

Properties

Molecular formula: C₁₃H₁₂N₂S
Molar mass: 228.31 g/mol
Exact mass: 228.0721 Da
logP: 3.64Crippen estimate
Polar surface area: 15.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction95% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.5% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 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, P317, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

29711-79-3

SMILES

CN(C)c1ccc(N=C=S)c2ccccc12

InChIKey

SMZHGTXTWIAKGS-UHFFFAOYSA-N

InChI

InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3

Weigh it out

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

Names and synonyms

3 names

1-Naphthalenamine, 4-isothiocyanato-N,N-dimethyl-
Isothiocyanic acid, 4-(dimethylamino)-1-naphthyl ester
4-(Dimethylamino)-1-naphthyl isothiocyanate

Work with 4-Isothiocyanato-N,N-dimethyl-1-naphthalenamine

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

Similar compounds

1-Cyclopropyl-4-isothiocyanatonaphthalene878671-95-555 % similar 1-Naphthyl isothiocyanate551-06-451 % similar 2-Methylphenyl isothiocyanate614-69-744 % similar 4-Isothiocyanato-N,N-dimethylbenzenamine2131-64-843 % similar N,N-Dimethyl-1-naphthylamine86-56-643 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-042 % similar 1-Ethyl-2-isothiocyanatobenzene19241-19-141 % similar 2-Methoxyphenyl isothiocyanate3288-04-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Thiocarbanilide102-08-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook