1-ethyl-2-isocyanato-3-(propan-2-yl)benzene

• ChemBase ID: 149860
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: CCc1cccc(c1N=C=O)C(C)C
• Canonical SMILES: O=C=Nc1c(CC)cccc1C(C)C
• InChI: InChI=1S/C12H15NO/c1-4-10-6-5-7-11(9(2)3)12(10)13-8-14/h5-7,9H,4H2,1-3H3
• InChIKey: TVTUCESWFCLZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-isocyanato-3-(propan-2-yl)benzene
• IUPAC Traditional name: 1-ethyl-2-isocyanato-3-isopropylbenzene
• Synonyms: 2-Ethyl-6-isopropylphenyl isocyanate; 2-乙基-6-异丙基异氰酸苯酯

Database IDs

• CAS Number: 102561-41-1
• MDL Number: MFCD00037034
• PubChem SID: 24871474; 162244022
• PubChem CID: 4414673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0858006
• LogD (pH = 7.4): 4.0858006
• Log P: 4.0858006
• Molar Refractivity: 58.963 cm^3
• Polarizability: 21.68984 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 241 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.011 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 95%
• Linear Formula: C2H5C6H3[CH(CH3)2]NCO

DETAILS

Sigma Aldrich - 478210

Packaging
2 g in glass bottle
500 mg in glass bottle