[2-(difluoromethoxy)phenyl]methanamine

• ChemBase ID: 99810
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: O(c1c(cccc1)CN)C(F)F
• Canonical SMILES: NCc1ccccc1OC(F)F
• InChI: InChI=1S/C8H9F2NO/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-4,8H,5,11H2
• InChIKey: GGXXUJUQXAOYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(difluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [2-(difluoromethoxy)phenyl]methanamine
• Synonyms: [2-(Difluoromethoxy)phenyl]methylamine; 2-(Aminomethyl)-alpha,alpha-difluoroanisole; 2-(Aminomethyl)phenyl difluoromethyl ether; 2-(Difluoromethoxy)benzylamine 98%; 2-(Difluoromethoxy)benzylamine; 1-[2-(difluoromethoxy)phenyl]methanamine; 2-(二氟甲氧基)苯甲基胺

Database IDs

• CAS Number: 243863-36-7
• MDL Number: MFCD00236229
• PubChem SID: 162086057
• PubChem CID: 1514062

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0177869
• LogD (pH = 7.4): 0.34204686
• Log P: 1.8681012
• Molar Refractivity: 41.0035 cm^3
• Polarizability: 15.696992 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.491; 1.4910
• Hydrophobicity(logP): 1.459

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Irritant/Air Sensitive/Store under Argon
• 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: 95%; 97%