2-bromo-5-fluoroaniline

• ChemBase ID: 16326
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(ccc(c(c1)N)Br)F
• Canonical SMILES: Fc1ccc(c(c1)N)Br
• InChI: InChI=1S/C6H5BrFN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2
• InChIKey: FWTXFEKVHSFTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoroaniline
• IUPAC Traditional name: 2-bromo-5-fluoroaniline
• Synonyms: 2-Bromo-5-fluoroaniline; 2-Bromo-5-fluoroaniline 98%; 2-Bromo-5-fluoroaniline; 2-溴-5-氟苯胺

Database IDs

• CAS Number: 1003-99-2
• MDL Number: MFCD00070750
• PubChem SID: 24877625; 160979633
• PubChem CID: 2773317

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0556173
• LogD (pH = 7.4): 2.0557725
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.1282015 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46°C; 42-47°C; 43-47 °C(lit.); 45-47°C; 46 - 47°C
• Boiling Point: 109-110°C/15mm; 154°C/23mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Hydrophobicity(logP): 2.349

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: 20/21/22-36/37/38; 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: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 528900

Packaging
25 g in glass bottle