4-bromo-3-fluoroaniline

• ChemBase ID: 6861
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1cc(cc(c1Br)F)N
• Canonical SMILES: Nc1ccc(c(c1)F)Br
• InChI: InChI=1S/C6H5BrFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
• InChIKey: YTMVYYAKOPIJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluoroaniline
• IUPAC Traditional name: 4-bromo-3-fluoroaniline
• Synonyms: 4-Bromo-3-fluoroaniline; 4-Bromo-3-fluoroaniline 98%; 4-Bromo-3-fluoroaniline; 4-溴-3-氟苯胺

Database IDs

• CAS Number: 656-65-5
• EC Number: 000-000-0
• MDL Number: MFCD00672933
• Beilstein Number: 3236457
• PubChem SID: 160970168; 24874040
• PubChem CID: 821848

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0551112
• LogD (pH = 7.4): 2.055766
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.130239 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-70°C; 65-70°C; 72-73°C
• Boiling Point: 65-68 °C(lit.)
• Flash Point: 104°C; 104°C(219°F)
• Density: 0.982; 0.982 g/mL at 25 °C(lit.)
• Refractive Index: 1.471; n20/D 1.471(lit.)
• Hydrophobicity(logP): 2.299

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold; IRRITANT-HARMFUL, TOXIC
• 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 - 518719

Packaging
5 g in glass bottle