N,N-diethyl-4-isothiocyanatoaniline

• ChemBase ID: 7784
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: C(=Nc1ccc(N(CC)CC)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)N(CC)CC
• InChI: InChI=1S/C11H14N2S/c1-3-13(4-2)11-7-5-10(6-8-11)12-9-14/h5-8H,3-4H2,1-2H3
• InChIKey: PGWXUTHWTCRUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-isothiocyanatoaniline
• IUPAC Traditional name: N,N-diethyl-4-isothiocyanatoaniline
• Synonyms: 4-Diethylaminophenyl isothiocyanate; 4-Diethylaminophenyl isothiocyanate; 4-二乙氨基苯基异硫氰酸酯

Database IDs

• CAS Number: 84381-54-4
• EC Number: 000-000-0
• MDL Number: MFCD00041094
• Beilstein Number: 3268361
• PubChem SID: 160971091
• PubChem CID: 145027

CALCULATED PROPERTIES

• Log P: 3.8167307
• Molar Refractivity: 67.0467 cm^3
• Polarizability: 24.560389 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7534318
• LogD (pH = 7.4): 3.8158736

PROPERTIES

Physical Property

• Melting Point: 27-29°C; 30-33°C
• Boiling Point: 147-148°C/1.2mm; 147-148°C/1.2mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.6685

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%