[3-(difluoromethoxy)phenyl]methanamine

• ChemBase ID: 9622
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: c1cc(cc(c1)CN)OC(F)F
• Canonical SMILES: NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C8H9F2NO/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8H,5,11H2
• InChIKey: SYAQBBDPVPDVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(difluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-(difluoromethoxy)phenyl]methanamine
• Synonyms: 3-(Difluoromethoxy)benzylamine; 3-(Difluoromethoxy)benzylamine 98%; 3-(Difluoromethoxy)benzylamine; 3-(Difluoromethoxy)benzyl amine; 3-(二氟甲氧基)苯甲胺

Database IDs

• CAS Number: 244022-71-7
• MDL Number: MFCD00236230
• PubChem SID: 160972929
• PubChem CID: 2063350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1086769
• LogD (pH = 7.4): -0.089726694
• Log P: 1.8681012
• Molar Refractivity: 41.0035 cm^3
• Polarizability: 15.696802 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4880

Safety Information

• Storage Warning: Air Sensitive; Corrosive; IRRITANT
• 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: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98%