4-isothiocyanato-N,N-dimethylaniline

• ChemBase ID: 9950
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: CN(C)c1ccc(cc1)N=C=S
• 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: 4-(Dimethylamino)phenyl isothiocyanate; 4-Dimethylaminophenyl isothiocyanate; 4-isothiocyanato-N,N-dimethylaniline; 4-二甲氨基苯基硫代异氰酸酯

Database IDs

• CAS Number: 2131-64-8
• EC Number: 218-360-4
• MDL Number: MFCD00041093
• Beilstein Number: 388270
• PubChem SID: 160973257
• 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: 64-70°C; 69-71°C
• Boiling Point: 151-152°C/6mm; 152°C/6mm

Safety Information

• Storage Warning: IRRITANT, KEEP COLD, LACHRYMATOR; Moisture Sensitive
• RTECS: NX8500000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2928
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H300-H310-H330-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A

Product Information

• Purity: 97%; 98%