4-Isothiocyanato-N,N-dimethylbenzenamine

C₉H₁₀N₂SCAS 2131-64-8178.25 g/mol

Open in Covalent MOL file

Isothiocyanate Tertiary amine

Properties

Molecular formula: C₉H₁₀N₂S
Molar mass: 178.25 g/mol
Exact mass: 178.0565 Da
Density: 1.12 g/mL
Melting point: 73 °C
logP: 2.49Crippen estimate
Polar surface area: 15.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed13.3% of notifiers
H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled84.4% of notifiers
H302 Harmful if swallowed84.4% of notifiers
H311 Toxic in contact with skin13.3% of notifiers
H312 Harmful in contact with skin84.4% of notifiers
H314 Causes severe skin burns and eye damage97.8% of notifiers
H317 May cause an allergic skin reaction84.4% of notifiers
H330 Fatal if inhaled11.1% of notifiers
H332 Harmful if inhaled84.4% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

2131-64-8

SMILES

CN(C)c1ccc(N=C=S)cc1

InChIKey

HRDJPEMAGYHSJR-UHFFFAOYSA-N

InChI

InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3

Weigh it out

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

Names and synonyms

10 names

Isothiocyanic acid, p-dimethylaminophenyl ester
Benzenamine, 4-isothiocyanato-N,N-dimethyl-
Isothiocyanic acid, p-(dimethylamino)phenyl ester
Aniline, p-isothiocyanato-N,N-dimethyl-
p-Isothiocyanato-N,N-dimethylaniline
p-(Dimethylamino)phenyl isothiocyanate
4-(N,N-Dimethylamino)phenyl isothiocyanate
4-(Dimethylamino)phenyl isothiocyanate
NSC 196179
(4-Isothiocyanatophenyl)dimethylamine

Work with 4-Isothiocyanato-N,N-dimethylbenzenamine

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

4-N,N-Dimethylaminoazobenzene-4′-isothiocyanate7612-98-889 % similar Bitoscanate4044-65-963 % similar 4-Chlorophenyl isothiocyanate2131-55-755 % similar p-Tolyl isothiocyanate622-59-355 % similar Wurster's blue100-22-150 % similar Phenyl isothiocyanate103-72-050 % similar N,N-Dimethyl-4-nitrosoaniline138-89-650 % similar 4-Isothiocyanatobenzenamine15191-25-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5,6-Dimethyl-2-benzothiazolamine29927-08-0 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile4651-91-6 p-Dimethylaminophenyl thiocyanate7152-80-9

Elsewhere

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