6-chloro-2-fluoro-3-methoxyaniline

• ChemBase ID: 296737
• Molecular Formular: C7H7ClFNO
• Molecular Mass: 175.5879832
• Monoisotopic Mass: 175.02001975
• SMILES: COc1ccc(c(c1F)N)Cl
• Canonical SMILES: COc1ccc(c(c1F)N)Cl
• InChI: InChI=1S/C7H7ClFNO/c1-11-5-3-2-4(8)7(10)6(5)9/h2-3H,10H2,1H3
• InChIKey: ABRCLZVZMHSIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-fluoro-3-methoxyaniline
• IUPAC Traditional name: 6-chloro-2-fluoro-3-methoxyaniline
• Synonyms: 6-Chloro-2-fluoro-3-methoxyaniline; 6-氯-2-氟-3-甲氧基苯胺, JRD

Database IDs

• CAS Number: 1017777-77-3
• MDL Number: MFCD09832271
• PubChem SID: 180682268
• PubChem CID: 46737508

CALCULATED PROPERTIES

• Acid pKa: 15.566668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.733387
• LogD (pH = 7.4): 1.7333951
• Log P: 1.7333952
• Molar Refractivity: 42.2428 cm^3
• Polarizability: 15.628818 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H311-H302-H332-H315-H319-H373
• GHS Precautionary statements: P280H-P305+P351+P338-P302+P352-P309-P310

Product Information

• Purity: 97%