(3-isocyanato-1-phenylpropyl)benzene

• ChemBase ID: 152951
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: c1ccc(cc1)C(CCN=C=O)c1ccccc1
• Canonical SMILES: O=C=NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15NO/c18-13-17-12-11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-12H2
• InChIKey: BYTUPWXAZYPWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-isocyanato-1-phenylpropyl)benzene
• IUPAC Traditional name: (3-isocyanato-1-phenylpropyl)benzene
• Synonyms: 3,3-Diphenylpropyl isocyanate; 3,3-二苯基丙基异氰酸酯

Database IDs

• CAS Number: 41347-11-9
• MDL Number: MFCD10566941
• PubChem SID: 162247093
• PubChem CID: 21193598

CALCULATED PROPERTIES

• Molar Refractivity: 71.9504 cm^3
• Polarizability: 27.726192 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8359065
• LogD (pH = 7.4): 3.8359065
• Log P: 3.8359065

PROPERTIES

Physical Property

• Melting Point: 51-55 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C6H5)2CHCH2CH2NCO

DETAILS

Sigma Aldrich - 571768

Packaging
1, 5 g in glass bottle