4-amino-2,5-difluorobenzonitrile

• ChemBase ID: 6570
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: c1(c(cc(c(c1)F)C#N)F)N
• Canonical SMILES: N#Cc1cc(F)c(cc1F)N
• InChI: InChI=1S/C7H4F2N2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2H,11H2
• InChIKey: LAPGMTOHOQPDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,5-difluorobenzonitrile
• IUPAC Traditional name: 4-amino-2,5-difluorobenzonitrile
• Synonyms: 4-Amino-2,5-difluorobenzonitrile; 4-Amino-2,5-difluorobenzonitrile 98%; 4-Cyano-2,5-difluoroaniline; 4-Amino-2,5-difluorobenzonitrile; 4-氨基-2,5-二氟苯甲腈

Database IDs

• CAS Number: 112279-61-5
• MDL Number: MFCD00190102
• PubChem SID: 160969877
• PubChem CID: 2735900

CALCULATED PROPERTIES

• Acid pKa: 15.5469475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2858198
• LogD (pH = 7.4): 1.2858199
• Log P: 1.2858199
• Molar Refractivity: 36.9128 cm^3
• Polarizability: 12.789679 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94°C; 95-97°C

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%; 97%