(3,5-difluoro-2-methoxyphenyl)methanamine

• ChemBase ID: 296237
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: COc1c(cc(cc1F)F)CN
• Canonical SMILES: NCc1cc(F)cc(c1OC)F
• InChI: InChI=1S/C8H9F2NO/c1-12-8-5(4-11)2-6(9)3-7(8)10/h2-3H,4,11H2,1H3
• InChIKey: PHBIWWNJQFWDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluoro-2-methoxyphenyl)methanamine
• IUPAC Traditional name: (3,5-difluoro-2-methoxyphenyl)methanamine
• Synonyms: 3,5-Difluoro-2-methoxybenzylamine; 3,5-二氟-2-甲氧基苄胺

Database IDs

• CAS Number: 886502-00-7
• MDL Number: MFCD06660178
• PubChem SID: 180681768
• PubChem CID: 17750765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.557987
• LogD (pH = 7.4): -0.03523683
• Log P: 1.2267469
• Molar Refractivity: 41.4274 cm^3
• Polarizability: 15.63426 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4930

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-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%