(3-isocyanatopropyl)benzene

• ChemBase ID: 117905
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C(=NCCCc1ccccc1)=O
• Canonical SMILES: O=C=NCCCc1ccccc1
• InChI: InChI=1S/C10H11NO/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
• InChIKey: WPABAKMRZCBXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-isocyanatopropyl)benzene
• IUPAC Traditional name: (3-isocyanatopropyl)benzene
• Synonyms: (3-isocyanatopropyl)benzene; 3-Phenylpropyl isocyanate; 3-苯丙基异氰酸酯

Database IDs

• CAS Number: 68664-23-3
• MDL Number: MFCD04039909
• PubChem SID: 162089721; 24874755
• PubChem CID: 3427666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4150834
• LogD (pH = 7.4): 2.4150834
• Log P: 2.4150834
• Molar Refractivity: 47.3068 cm^3
• Polarizability: 18.10902 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238-239 °C(lit.)
• Density: 1.041 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5160(lit.)
• Partition Coefficient: 1.83

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5(CH2)3NCO

DETAILS

Sigma Aldrich - 571725

Packaging
1, 5 g in glass bottle