3,5-difluoroaniline

• ChemBase ID: 2935
• Molecular Formular: C6H5F2N
• Molecular Mass: 129.1074064
• Monoisotopic Mass: 129.03900561
• SMILES: Nc1cc(F)cc(F)c1
• Canonical SMILES: Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
• InChIKey: KQOIBXZRCYFZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoroaniline
• IUPAC Traditional name: 3,5-difluoroaniline
• Synonyms: 3,5-Difluoroaniline; 3,5-Difluoroaniline 98%; 3,5-Difluoroaniline; 3,5-二氟苯胺

Database IDs

• CAS Number: 372-39-4
• EC Number: 206-752-8
• MDL Number: MFCD00007763
• Beilstein Number: 2802286
• PubChem SID: 160966382; 46505574; 24855981
• PubChem CID: 96595

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.429572
• LogD (pH = 7.4): 1.4297218
• Log P: 1.4297237
• Molar Refractivity: 31.1912 cm^3
• Polarizability: 10.9164915 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.52
• LOG S: -1.2
• Solubility (Water): 8.24e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 37-41 °C(lit.); 37-41°C; 40 - 42°C; 40-42°C
• Boiling Point: 80°C/20mm; 80°C/20mm
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.295
• Hydrophobicity(logP): 1.579

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant/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; 20/21/22-33-36/38
• Safety Statements: 26-28-36/37; 28-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H311-H331-H302-H315-H319-H373
• GHS Precautionary statements: P280; P280H-P305+P351+P338-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

DrugBank - DB03238

Drug information: experimental

Sigma Aldrich - 263532

Packaging
1, 5 g in glass bottle