2-bromo-4-fluoroaniline

• ChemBase ID: 6862
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1c(cc(c(c1)N)Br)F
• Canonical SMILES: Fc1ccc(c(c1)Br)N
• InChI: InChI=1S/C6H5BrFN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
• InChIKey: YLMFXCIATJJKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoroaniline
• IUPAC Traditional name: 2-bromo-4-fluoroaniline
• Synonyms: 2-Bromo-4-fluoroaniline; 2-Bromo-4-fluoroaniline; 2-Bromo-4-fluoroaniline 99%; 2-溴-4-氟苯胺

Database IDs

• CAS Number: 1003-98-1
• EC Number: 000-000-0
• MDL Number: MFCD00042462
• Beilstein Number: 2802562
• PubChem SID: 160970169; 24862951
• PubChem CID: 242873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0551982
• LogD (pH = 7.4): 2.055767
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.128248 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221 °C(lit.); 221°C; 221°C
• Flash Point: 104 °C; 104°C; 104°C(219°F); 219.2 °F
• Density: 1.67; 1.67 g/mL at 25 °C(lit.); 1.670
• Refractive Index: 1.583; 1.5830; n20/D 1.583(lit.)
• Hydrophobicity(logP): 2.349

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• 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: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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(F)NH2

DETAILS

MP Biomedicals - 05201774

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 369055

Packaging
5 g in glass bottle