2,3-difluoroaniline

• ChemBase ID: 9030
• Molecular Formular: C6H5F2N
• Molecular Mass: 129.1074064
• Monoisotopic Mass: 129.03900561
• SMILES: c1cc(c(c(c1)N)F)F
• Canonical SMILES: Fc1c(N)cccc1F
• InChI: InChI=1S/C6H5F2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2
• InChIKey: YCCQGFYAVUTQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoroaniline
• IUPAC Traditional name: 2,3-difluoroaniline
• Synonyms: 2,3-Difluoroaniline 98%; 2,3-Difluoroaniline; 2,3-Difluoroaniline; 2,3-二氟苯胺

Database IDs

• CAS Number: 4519-40-8
• EC Number: 224-847-2
• MDL Number: MFCD00010298
• Beilstein Number: 2716500
• PubChem SID: 160972337; 24856064
• PubChem CID: 78278

CALCULATED PROPERTIES

• Acid pKa: 17.964853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4296854
• LogD (pH = 7.4): 1.4297233
• Log P: 1.4297237
• Molar Refractivity: 31.1912 cm^3
• Polarizability: 10.915597 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69°C/12mm; 68-69°C/12mm
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(159°F)
• Density: 1.274; 1.274 g/mL at 25 °C(lit.)
• Refractive Index: 1.5140; n20/D 1.514(lit.)
• Hydrophobicity(logP): 1.335

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2941
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 20/21/22-36/37/38
• Safety Statements: 26-27-28-36/37/39; 26-28-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H331-H302-H315-H319-H373-H227
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3NH2

DETAILS

Sigma Aldrich - 265306

Packaging
5 g in glass bottle