3-(difluoromethyl)aniline

• ChemBase ID: 53691
• Molecular Formular: C7H7F2N
• Molecular Mass: 143.1339864
• Monoisotopic Mass: 143.05465567
• SMILES: Nc1cc(ccc1)C(F)F
• Canonical SMILES: Nc1cccc(c1)C(F)F
• InChI: InChI=1S/C7H7F2N/c8-7(9)5-2-1-3-6(10)4-5/h1-4,7H,10H2
• InChIKey: IDFPXKDJNDYDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)aniline
• IUPAC Traditional name: 3-(difluoromethyl)aniline
• Synonyms: 3-(Difluoromethyl)aniline; 3-(Difluoromethyl)aniline

Database IDs

• CAS Number: 368-99-0
• MDL Number: MFCD18384830
• PubChem SID: 162058454
• PubChem CID: 23445119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5274163
• LogD (pH = 7.4): 1.5333319
• Log P: 1.5334078
• Molar Refractivity: 35.8424 cm^3
• Polarizability: 12.773913 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C/4mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%