4-isothiocyanato-N,N-dimethylaniline

• ChemBase ID: 74033
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: N(=C=S)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)N=C=S)C
• InChI: InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3
• InChIKey: HRDJPEMAGYHSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N,N-dimethylaniline
• IUPAC Traditional name: 4-isothiocyanato-N,N-dimethylaniline
• Synonyms: N,N-Dimethyl-4-isothiocyanatoaniline; 4-(Dimethylamino)phenyl isothiocyanate; 4-(N,N-dimethylamino)phenyl isothiocyanate

Database IDs

• CAS Number: 2131-64-8
• MDL Number: MFCD00041093
• PubChem SID: 162038952
• PubChem CID: 75047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0936363
• LogD (pH = 7.4): 3.1029942
• Log P: 3.1031148
• Molar Refractivity: 57.5495 cm^3
• Polarizability: 20.86778 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: Toxic/Corrosive/Moisture Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 97%