1-isocyanato-2-propylbenzene

• ChemBase ID: 147551
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: CCCc1ccccc1N=C=O
• Canonical SMILES: CCCc1ccccc1N=C=O
• InChI: InChI=1S/C10H11NO/c1-2-5-9-6-3-4-7-10(9)11-8-12/h3-4,6-7H,2,5H2,1H3
• InChIKey: NSGTVMQTRFUUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-propylbenzene
• IUPAC Traditional name: 1-isocyanato-2-propylbenzene
• Synonyms: 2-Propylphenyl isocyanate; 2-丙基苯异氰酸酯

Database IDs

• CAS Number: 190774-57-3
• MDL Number: MFCD00673045
• PubChem SID: 24872274; 162241739
• PubChem CID: 2733390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.28536
• LogD (pH = 7.4): 3.28536
• Log P: 3.28536
• Molar Refractivity: 49.3732 cm^3
• Polarizability: 18.080942 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50 °C/0.1 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.01 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(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: 26-36/37/39
• 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: 98%
• Linear Formula: CH3CH2CH2C6H4NCO

DETAILS

Sigma Aldrich - 487449

Packaging
1 g in glass bottle