1-benzyl-3-isocyanatobenzene

• ChemBase ID: 151936
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c1ccc(cc1)Cc1cccc(c1)N=C=O
• Canonical SMILES: O=C=Nc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C14H11NO/c16-11-15-14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10H,9H2
• InChIKey: OUMFOCWUDYJGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-isocyanatobenzene
• IUPAC Traditional name: 1-benzyl-3-isocyanatobenzene
• Synonyms: 3′-Benzylphenyl isocyanate; 3′-Isocyanatodiphenylmethane; 3-Benzylphenyl isocyanate; 3′-异氰酸二苯基甲烷; 3′-苄基异氰酸苯酯; 3-苯甲基异氰酸苯酯

Database IDs

• CAS Number: 480439-07-4
• MDL Number: MFCD04039894
• PubChem SID: 24880410; 162246082
• PubChem CID: 4122775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9745955
• LogD (pH = 7.4): 3.9745955
• Log P: 3.9745955
• Molar Refractivity: 64.8672 cm^3
• Polarizability: 24.006699 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.106 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5880(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2C6H4NCO

DETAILS

Sigma Aldrich - 567957

Packaging
1 g in glass bottle