4-isocyanato-N,N-dimethylaniline

• ChemBase ID: 147581
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: CN(C)c1ccc(cc1)N=C=O
• Canonical SMILES: CN(c1ccc(cc1)N=C=O)C
• InChI: InChI=1S/C9H10N2O/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3
• InChIKey: YZEHDFBYSOKBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-N,N-dimethylaniline
• IUPAC Traditional name: 4-isocyanato-N,N-dimethylaniline
• Synonyms: 4-(Dimethylamino)phenyl isocyanate; 4-(二甲氨基)苯异氰酸酯

Database IDs

• CAS Number: 16315-59-6
• MDL Number: MFCD00673054
• PubChem SID: 24872268; 162241768
• PubChem CID: 2733372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9862161
• LogD (pH = 7.4): 1.9907867
• Log P: 1.9908453
• Molar Refractivity: 49.5586 cm^3
• Polarizability: 17.454653 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °C(lit.)
• Boiling Point: 66 °C/0.3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Linear Formula: (CH3)2NC6H4NCO

DETAILS

Sigma Aldrich - 487384

Packaging
1 g in glass bottle