4-bromo-3-(trifluoromethyl)aniline

• ChemBase ID: 6794
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: FC(F)(F)c1c(Br)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C7H5BrF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
• InChIKey: YGNISOAUPSJDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)aniline
• Synonyms: 4-Bromo-3-(trifluoromethyl)aniline; 5-Amino-2-bromobenzotrifluoride; 4-Bromo-3-(trifluoromethyl)aniline; 5-Amino-2-bromobenzotrifluoride; 4-Bromo-3-(trifluoromethyl)aniline; 5-Amino-2-bromobenzotrifluoride 97%; 5-氨基-2-溴三氟甲苯; 4-溴-3-(三氟甲基)苯胺

Database IDs

• CAS Number: 393-36-2
• EC Number: 206-885-1
• MDL Number: MFCD00007827
• Beilstein Number: 641589
• PubChem SID: 160970101; 24857923
• PubChem CID: 67852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7900305
• LogD (pH = 7.4): 2.7909098
• Log P: 2.790921
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 15.835701 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49°C; 46-49°C; 47-49 °C(lit.); 47-50°C
• Boiling Point: 81-84 °C/0.5 mmHg(lit.); 81-84°C/0.5mm; 81-84°C/0.5mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• 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: false; 否
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 297712

Packaging
5, 25 g in glass bottle