(4,5-difluoro-2-methoxyphenyl)methanamine

• ChemBase ID: 296184
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: COc1cc(c(cc1CN)F)F
• Canonical SMILES: NCc1cc(F)c(cc1OC)F
• InChI: InChI=1S/C8H9F2NO/c1-12-8-3-7(10)6(9)2-5(8)4-11/h2-3H,4,11H2,1H3
• InChIKey: LZSNRJCSFRPZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-difluoro-2-methoxyphenyl)methanamine
• IUPAC Traditional name: (4,5-difluoro-2-methoxyphenyl)methanamine
• Synonyms: 4,5-Difluoro-2-methoxybenzylamine; 4,5-二氟-2-甲氧基苄胺

Database IDs

• CAS Number: 886497-93-4
• MDL Number: MFCD06660190
• PubChem SID: 180681715
• PubChem CID: 17750766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5955247
• LogD (pH = 7.4): -0.1207673
• Log P: 1.2267469
• Molar Refractivity: 41.4274 cm^3
• Polarizability: 15.631927 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5050

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%