2,5-difluoroaniline

• ChemBase ID: 9028
• Molecular Formular: C6H5F2N
• Molecular Mass: 129.1074064
• Monoisotopic Mass: 129.03900561
• SMILES: c1(ccc(c(c1)N)F)F
• Canonical SMILES: Fc1ccc(c(c1)N)F
• InChI: InChI=1S/C6H5F2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
• InChIKey: YNOOQIUSYGWMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoroaniline
• IUPAC Traditional name: 2,5-difluoroaniline
• Synonyms: 2,5-Difluoroaniline 98%; 2,5-Difluoroaniline; 2,5-Difluoroaniline; 2,5-二氟苯胺

Database IDs

• CAS Number: 367-30-6
• EC Number: 206-690-1
• MDL Number: MFCD00007651
• Beilstein Number: 2802549
• PubChem SID: 24862930; 24851774; 160972335
• PubChem CID: 67775

CALCULATED PROPERTIES

• Acid pKa: 17.72996
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4297004
• LogD (pH = 7.4): 1.4297234
• Log P: 1.4297237
• Molar Refractivity: 31.1912 cm^3
• Polarizability: 10.91794 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11-13 °C(lit.); 11-14°C; 13-14°C; 13-14°C
• Boiling Point: 171-174°C; 171-178°C; 176-178 °C(lit.); 176-178°C
• Flash Point: 150.8 °F; 66 °C; 68°C; 68°C(154°F)
• Density: 1.28 g/ml; 1.285; 1.288; 1.288 g/mL at 25 °C(lit.)
• Refractive Index: 1.513; 1.5130; n20/D 1.513; n20/D 1.513(lit.)

Safety Information

• Storage Warning: IRRITANT, 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; 20/21/22-33-36/38
• Safety Statements: 26-28-36/37; 28-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H317-H332; H311-H331-H302-H315-H319-H373-H227
• GHS Precautionary statements: P280; 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: ≥98.0% (GC); 98%; 99%; 99.5%
• Grade: purum
• Linear Formula: F2C6H3NH2

DETAILS

MP Biomedicals - 02157699

1 ml = approx. 1.28 g

MP Biomedicals - 05203016

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196606

Packaging
5, 25 g in glass bottle