[isocyanato(phenyl)methyl]benzene

• ChemBase ID: 147022
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c1ccc(cc1)C(c1ccccc1)N=C=O
• Canonical SMILES: O=C=NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H11NO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
• InChIKey: BWLKKFSDKDJGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [isocyanato(phenyl)methyl]benzene
• IUPAC Traditional name: diphenylmethane monoisocyanate
• Synonyms: Diphenylmethyl isocyanate; 异氰酸二苯甲酯

Database IDs

• CAS Number: 3066-44-2
• MDL Number: MFCD01863694
• PubChem SID: 24873599; 162241214
• PubChem CID: 4250935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4660938
• LogD (pH = 7.4): 3.4660938
• Log P: 3.4660938
• Molar Refractivity: 62.2336 cm^3
• Polarizability: 24.105698 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 298 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.105 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.579(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: (C6H5)2CHNCO

DETAILS

Sigma Aldrich - 512001

Packaging
1, 5 g in glass bottle