4-isocyanato-1-methyl-2-(trifluoromethyl)benzene

• ChemBase ID: 144831
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: Cc1ccc(cc1C(F)(F)F)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C9H6F3NO/c1-6-2-3-7(13-5-14)4-8(6)9(10,11)12/h2-4H,1H3
• InChIKey: XWSZWQGFJRBXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-1-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-isocyanato-1-methyl-2-(trifluoromethyl)benzene
• Synonyms: 3-(Trifluoromethyl)-4-methylphenyl isocyanate; 3-(三氟甲基)-4-甲基苯基异氰酸酯

Database IDs

• CAS Number: 51903-64-1
• MDL Number: MFCD03427212
• PubChem SID: 24879642; 162239043
• PubChem CID: 3449170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2740712
• LogD (pH = 7.4): 3.2740712
• Log P: 3.2740712
• Molar Refractivity: 46.1449 cm^3
• Polarizability: 15.677601 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-191 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.288 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4800(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36-45
• 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H3CH3CF3NCO

DETAILS

Sigma Aldrich - 559776

Packaging
1, 5 g in glass bottle