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

• ChemBase ID: 148844
• Molecular Formular: C8H3BrF3NO
• Molecular Mass: 266.0147296
• Monoisotopic Mass: 264.93501038
• SMILES: c1cc(c(cc1Br)C(F)(F)F)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C8H3BrF3NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
• InChIKey: UZFHKVBCBXPKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-isocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-isocyanato-2-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-2-(trifluoromethyl)phenyl isocyanate; 4-溴-2-(三氟甲基)苯基异氰酸酯

Database IDs

• CAS Number: 186589-12-8
• MDL Number: MFCD00013871
• PubChem SID: 24872004; 162243017
• PubChem CID: 3480062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5294025
• LogD (pH = 7.4): 3.5294025
• Log P: 3.5294025
• Molar Refractivity: 48.7265 cm^3
• Polarizability: 17.161083 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/10 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.699 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.524(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
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: 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: 96%
• Linear Formula: BrC6H3(CF3)NCO

DETAILS

Sigma Aldrich - 484946

Packaging
1, 5 g in glass bottle