3,4-difluoroaniline

• ChemBase ID: 9031
• Molecular Formular: C6H5F2N
• Molecular Mass: 129.1074064
• Monoisotopic Mass: 129.03900561
• SMILES: c1c(c(cc(c1)N)F)F
• Canonical SMILES: Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
• InChIKey: AXNUZKSSQHTNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoroaniline
• IUPAC Traditional name: benzenamine, 3,4-difluoro-
• Synonyms: 3,4-Difluoroaniline; 3,4-Difluoroaniline; 3,4-Difluoroaniline 98%; 3,4-二氟苯胺

Database IDs

• CAS Number: 3863-11-4
• EC Number: 223-381-7
• MDL Number: MFCD00007761
• Beilstein Number: 971235
• PubChem SID: 160972338; 24856364; 24862932
• PubChem CID: 77469

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4289774
• LogD (pH = 7.4): 1.4297143
• Log P: 1.4297237
• Molar Refractivity: 31.1912 cm^3
• Polarizability: 10.914375 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-22°C
• Boiling Point: 196-198°C; 77 °C/7 mmHg(lit.); 77°C/7mm; 85-87°C/30mm
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.302; 1.302 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
• RTECS: CX9871900
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2941; UN2941
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/38; 22-36/37/38
• Safety Statements: 26-28-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H311-H302-H332-H315-H319-H373-H227
• GHS Precautionary statements: P261-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
• RID/ADR: UN 2941 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 98+%; 99%
• Grade: purum
• Linear Formula: F2C6H3NH2

DETAILS

Sigma Aldrich - 270237

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 36883

Caution
may discolor to deep brown on storage