2-bromo-5-(trifluoromethyl)aniline

• ChemBase ID: 6793
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: FC(F)(F)c1cc(N)c(cc1)Br
• Canonical SMILES: Brc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
• InChIKey: PZDVFXUBTKPFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)aniline
• Synonyms: 2-Bromo-5-(trifluoromethyl)aniline; 3-Amino-4-bromobenzotrifluoride 98%; 3-Amino-4-bromobenzotrifluoride; 2-Bromo-5-(trifluoromethyl)aniline; 3-Amino-4-bromobenzotrifluoride; 2-Amino-(4-trifluoromethyl)bromobenzene; 2-Bromo-5-trifluoromethylaniline; 2-溴-5-(三氟甲基)苯胺; 3-氨基-4-溴三氟甲苯

Database IDs

• CAS Number: 454-79-5
• EC Number: 207-227-6
• MDL Number: MFCD00007637
• Beilstein Number: 2094535
• PubChem SID: 160970100; 24853035
• PubChem CID: 67989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7907128
• LogD (pH = 7.4): 2.7909184
• Log P: 2.790921
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 15.838547 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C
• Boiling Point: 81-82°C/5mm; 81-82°C/5mm
• Flash Point: >110°C(230°F); 110°C; 113 °C; 235.4 °F
• Density: 1.675; 1.675 g/mL at 25 °C(lit.)
• Refractive Index: 1.5220; n20/D 1.522(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3267; UN2810
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/38; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H302-H332-H315-H319; H314
• GHS Precautionary statements: P280H-P305+P351+P338-P302+P352-P309-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(CF3)NH2

DETAILS

MP Biomedicals - 05215432

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 217867

Packaging
1, 5 g in glass bottle