3-bromo-5-(trifluoromethyl)aniline

• ChemBase ID: 6791
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: FC(F)(F)c1cc(cc(c1)Br)N
• Canonical SMILES: Nc1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
• InChIKey: HJTLKVYOWNTDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54962-75-3
• EC Number: 259-412-6
• MDL Number: MFCD00236205
• PubChem SID: 160970098; 24878425
• PubChem CID: 2735880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7904048
• LogD (pH = 7.4): 2.7909145
• Log P: 2.790921
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 15.834606 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220-223 °C(lit.); 221-223°C; 84-86°C/5mm
• Flash Point: 107°C(225°F)
• Density: 1.697 g/mL at 25 °C(lit.); 1.71; 1.710
• Refractive Index: 1.5286; n20/D 1.528(lit.)
• Hydrophobicity(logP): 3.155

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: H2NC6H3(Br)CF3

DETAILS

Sigma Aldrich - 539813

Packaging
5, 25 g in glass bottle