1-(2-isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene

• ChemBase ID: 149232
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: CC(=C)c1cccc(c1)C(C)(C)N=C=O
• Canonical SMILES: O=C=NC(c1cccc(c1)C(=C)C)(C)C
• InChI: InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3
• InChIKey: ZVEMLYIXBCTVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene
• IUPAC Traditional name: 1-(2-isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene
• Synonyms: 3-Isopropenyl-α,α-dimethylbenzyl isocyanate; 3-异丙烯基-α,α-二甲基苄基异氰酸酯

Database IDs

• CAS Number: 2094-99-7
• EC Number: 402-440-2
• MDL Number: MFCD00080490
• PubChem SID: 162243400; 24862258
• PubChem CID: 604152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.415102
• LogD (pH = 7.4): 3.415102
• Log P: 3.415102
• Molar Refractivity: 60.9761 cm^3
• Polarizability: 23.549877 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 268-271 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Auto Ignition Point: 838 °F
• Density: 1.018 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.53(lit.)

Safety Information

• RTECS: DA3685000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2206
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 26-34-42/43-48/20-50/53
• Safety Statements: 7-15-28-36/37/39-38-45-60-61
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H330-H334-H373-H410
• GHS Precautionary statements: P260-P273-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 95%
• Contains: ≤200 ppm BHT as inhibitor
• Linear Formula: H2C=C(CH3)C6H4C(CH3)2NCO

DETAILS

Sigma Aldrich - 361771

Packaging
1 L in glass bottle
250 mL in glass bottle