(3-chloro-5-fluoro-4-methoxyphenyl)methanamine

• ChemBase ID: 296688
• Molecular Formular: C8H9ClFNO
• Molecular Mass: 189.6145632
• Monoisotopic Mass: 189.03566981
• SMILES: COc1c(cc(cc1Cl)CN)F
• Canonical SMILES: NCc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C8H9ClFNO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,4,11H2,1H3
• InChIKey: SNAZGTVOOKATFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-fluoro-4-methoxyphenyl)methanamine
• IUPAC Traditional name: (3-chloro-5-fluoro-4-methoxyphenyl)methanamine
• Synonyms: 3-Chloro-5-fluoro-4-methoxybenzylamine, JRD; 3-氯-5-氟-4-甲氧基苄胺, JRD

Database IDs

• MDL Number: MFCD07786699
• PubChem SID: 180682219
• PubChem CID: 20112000

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2649313
• LogD (pH = 7.4): -0.11832379
• Log P: 1.6880896
• Molar Refractivity: 46.0158 cm^3
• Polarizability: 17.822155 Å^3

PROPERTIES

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%