1-(isocyanatomethyl)-4-methylbenzene

• ChemBase ID: 35904
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(=NCc1ccc(cc1)C)=O
• Canonical SMILES: O=C=NCc1ccc(cc1)C
• InChI: InChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
• InChIKey: KNYDWDHLGFMGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isocyanatomethyl)-4-methylbenzene
• IUPAC Traditional name: 1-(isocyanatomethyl)-4-methylbenzene
• Synonyms: 4-Methylbenzyl isocyanate; 1-(Isocyanatomethyl)-4-methylbenzene; 4-甲基苄基异氰酸酯

Database IDs

• CAS Number: 56651-57-1
• MDL Number: MFCD00673060
• PubChem SID: 24872272; 160999211
• PubChem CID: 2733388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.195275
• LogD (pH = 7.4): 2.195275
• Log P: 2.195275
• Molar Refractivity: 42.992 cm^3
• Polarizability: 16.26105 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55 °C/0.5 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.052 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• 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: 97%
• Linear Formula: CH3C6H4CH2NCO

DETAILS

Sigma Aldrich - 487422

Packaging
1, 5 g in glass bottle