2,6-dibromo-4-fluoroaniline

• ChemBase ID: 94728
• Molecular Formular: C6H4Br2FN
• Molecular Mass: 268.9090632
• Monoisotopic Mass: 266.86945135
• SMILES: Nc1c(cc(cc1Br)F)Br
• Canonical SMILES: Fc1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C6H4Br2FN/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,10H2
• InChIKey: VHPLZFGCNLDYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-fluoroaniline
• IUPAC Traditional name: 2,6-dibromo-4-fluoroaniline
• Synonyms: 2,6-Dibromo-4-fluoroaniline 98%; 2,6-Dibromo-4-fluoroaniline; 2,6-二溴-4-氟苯胺

Database IDs

• CAS Number: 344-18-3
• MDL Number: MFCD00041445
• Beilstein Number: 3246923
• PubChem SID: 162081382; 24860851
• PubChem CID: 242872

CALCULATED PROPERTIES

• Acid pKa: 19.520224
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8244653
• LogD (pH = 7.4): 2.8245263
• Log P: 2.824527
• Molar Refractivity: 46.2204 cm^3
• Polarizability: 17.305933 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C; 63-66°C; 64-66 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• 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
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 98%
• Linear Formula: Br2C6H2(F)NH2

DETAILS

Sigma Aldrich - 340723

Packaging
25, 100 g in glass bottle