1-isocyanato-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 95256
• Molecular Formular: C9H3F6NO
• Molecular Mass: 255.1166392
• Monoisotopic Mass: 255.01188304
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)N=C=O)(F)F
• Canonical SMILES: O=C=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
• InChIKey: NRSSOFNMWSJECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isocyanato-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)phenyl isocyanate 97%; 3,5-Bis(trifluoromethyl)phenyl isocyanate; 3,5-双(三氟甲基)苯基异氰酸酯; 3,5-二(三氟甲基)苯基异氰酸酯

Database IDs

• CAS Number: 16588-74-2
• MDL Number: MFCD00013559
• Beilstein Number: 542272
• PubChem SID: 162081906; 24863344
• PubChem CID: 2733314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6384983
• LogD (pH = 7.4): 3.6384983
• Log P: 3.6384983
• Molar Refractivity: 47.0774 cm^3
• Polarizability: 15.697 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62°C/2mm; 62°C/2mm
• Flash Point: 154.4 °F; 67°C; 67°C(152°F); 68 °C
• Density: 1.476; 1.476 g/mL at 25 °C(lit.)
• Refractive Index: 1.43; 1.4300; n20/D 1.43(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-27-28-36/37/39; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338
• 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: 98%
• Linear Formula: (CF3)2C6H3NCO

DETAILS

Sigma Aldrich - 374857

Packaging
1, 5 g in glass bottle