2-bromo-4-(trifluoromethyl)aniline

• ChemBase ID: 6792
• Molecular Formular: C7H5BrF3N
• Molecular Mass: 240.0205096
• Monoisotopic Mass: 238.95574583
• SMILES: c1(ccc(cc1Br)C(F)(F)F)N
• Canonical SMILES: Nc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
• InChIKey: QKRJIXSZTKOFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57946-63-1; 175278-17-8
• EC Number: 261-035-7
• MDL Number: MFCD00042150
• Beilstein Number: 8139978
• PubChem SID: 160970099; 24874039
• PubChem CID: 93899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7904482
• LogD (pH = 7.4): 2.790915
• Log P: 2.790921
• Molar Refractivity: 44.3549 cm^3
• Polarizability: 15.838487 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28°C; 26-33°C
• Boiling Point: 109-110 °C/10 mmHg(lit.); 109-110°C/10mm; 110°C/10mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.7; 1.700
• Refractive Index: 1.5240; 1.542; n20/D 1.524(lit.)
• Hydrophobicity(logP): 3.205

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• 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: Eyeshields, 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 - 518700

Packaging
1 g in glass bottle