(3-chloro-2,6-difluorophenyl)methanamine

• ChemBase ID: 7065
• Molecular Formular: C7H6ClF2N
• Molecular Mass: 177.5790464
• Monoisotopic Mass: 177.01568332
• SMILES: c1cc(c(c(c1F)CN)F)Cl
• Canonical SMILES: NCc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C7H6ClF2N/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H,3,11H2
• InChIKey: VKKBGPPYRLLFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2,6-difluorophenyl)methanamine
• IUPAC Traditional name: (3-chloro-2,6-difluorophenyl)methanamine
• Synonyms: 3-Chloro-2,6-difluorobenzylamine 98%; 3-Chloro-2,6-difluorobenzylamine; 3-Chloro-2,6-difluorobenzylamine; 3-氯-2,6-二氟苯甲胺

Database IDs

• CAS Number: 261762-46-3
• EC Number: 000-000-0
• MDL Number: MFCD01631388
• PubChem SID: 160970372
• PubChem CID: 2773547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7157325
• LogD (pH = 7.4): 0.8802548
• Log P: 1.9884628
• Molar Refractivity: 39.769 cm^3
• Polarizability: 15.061844 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.519; 1.5190

Safety Information

• Storage Warning: Air Sensitive; Corrosive; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%