4-bromo-2-(trifluoromethyl)aniline

• ChemBase ID: 6795
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: FC(F)(F)c1c(N)ccc(c1)Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
• InChIKey: PHXGKHTWEOPCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 445-02-3
• EC Number: 207-150-8
• MDL Number: MFCD00064393
• Beilstein Number: 2211504
• PubChem SID: 160970102; 24857922
• PubChem CID: 67960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7908268
• LogD (pH = 7.4): 2.7909198
• Log P: 2.790921
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 15.835133 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-85°C/5mm; 84-85°C/5mm; 84-86 °C/5 mmHg(lit.); 84-86°C/5mm
• Flash Point: 107 °C; 107°C; 107°C(224°F); 224.6 °F
• Density: 1.71; 1.71 g/mL at 25 °C(lit.); 1.710
• Refractive Index: 1.532; 1.5320; n20/D 1.532(lit.)
• Hydrophobicity(logP): 3.155

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(CF3)NH2

DETAILS

Sigma Aldrich - 297704

Packaging
5, 25 g in glass bottle