[4-(difluoromethoxy)phenyl]methanamine

• ChemBase ID: 9623
• Molecular Formular: C8H9F2NO
• Molecular Mass: 173.1599664
• Monoisotopic Mass: 173.06522035
• SMILES: c1c(ccc(c1)CN)OC(F)F
• Canonical SMILES: NCc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C8H9F2NO/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8H,5,11H2
• InChIKey: UHWPLNHRROQPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(difluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [4-(difluoromethoxy)phenyl]methanamine
• Synonyms: 4-(Difluoromethoxy)benzylamine; 4-(Difluoromethoxy)benzylamine; 1-[4-(difluoromethoxy)phenyl]methanamine; 4-(Difluoromethoxy)benzylamine 98%; 4-(二氟甲氧基)苄胺

Database IDs

• CAS Number: 177842-14-7
• MDL Number: MFCD00236231
• Beilstein Number: 4180270
• PubChem SID: 160972930
• PubChem CID: 2063352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1176744
• LogD (pH = 7.4): -0.16188349
• Log P: 1.8681012
• Molar Refractivity: 41.0035 cm^3
• Polarizability: 15.696774 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4900; 1.491
• Hydrophobicity(logP): 1.459

Safety Information

• Storage Warning: Air Sensitive; 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: 95%; 97%