4-N,N-Dimethylaminoazobenzene-4′-isothiocyanate

C₁₅H₁₄N₄SCAS 7612-98-8282.37 g/mol

Open in Covalent MOL file

Azo Isothiocyanate Tertiary amine

Properties

Molecular formula: C₁₅H₁₄N₄S
Molar mass: 282.37 g/mol
Exact mass: 282.0939 Da
Melting point: 220 °C
logP: 4.90Crippen estimate
Polar surface area: 40.3 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Danger

H315 Causes skin irritation11.4% of notifiers
H317 May cause an allergic skin reaction88.6% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.6% 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, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

7612-98-8

SMILES

CN(C)c1ccc(N=Nc2ccc(N=C=S)cc2)cc1

InChIKey

OSWZKAVBSQAVFI-UHFFFAOYSA-N

InChI

InChI=1S/C15H14N4S/c1-19(2)15-9-7-14(8-10-15)18-17-13-5-3-12(4-6-13)16-11-20/h3-10H,1-2H3

Weigh it out

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

Names and synonyms

10 names

Benzenamine, 4-[2-(4-isothiocyanatophenyl)diazenyl]-N,N-dimethyl-
Isothiocyanic acid, p-[[p-(dimethylamino)phenyl]azo]phenyl ester
Benzenamine, 4-[(4-isothiocyanatophenyl)azo]-N,N-dimethyl-
Aniline, p-[(p-isothiocyanatophenyl)azo]-N,N-dimethyl-
4-[2-(4-Isothiocyanatophenyl)diazenyl]-N,N-dimethylbenzenamine
4′-Dimethylaminoazobenzene-4-isothiocyanate
4-Dimethylamino-4′-isothiocyanatoazobenzene
DABITC
4-Dimethylaminophenylazophenyl-4′-isothiocyanate
4-((4-Isothiocyanatophenyl)azo)-N,N-dimethylaniline

Work with 4-N,N-Dimethylaminoazobenzene-4′-isothiocyanate

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-Isothiocyanato-N,N-dimethylbenzenamine2131-64-889 % similar Methyl yellow60-11-758 % similar Bitoscanate4044-65-956 % similar 4-((4-Aminophenyl)azo)-N,N-dimethylaniline539-17-355 % similar 4-Chlorophenyl isothiocyanate2131-55-750 % similar p-Tolyl isothiocyanate622-59-350 % similar Dabsyl chloride56512-49-347 % similar Pyridine-2-azo-p-dimethylaniline13103-75-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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