2-chloro-6-fluoro-3-methoxyaniline

• ChemBase ID: 297034
• Molecular Formular: C7H7ClFNO
• Molecular Mass: 175.5879832
• Monoisotopic Mass: 175.02001975
• SMILES: COc1ccc(c(c1Cl)N)F
• Canonical SMILES: COc1ccc(c(c1Cl)N)F
• InChI: InChI=1S/C7H7ClFNO/c1-11-5-3-2-4(9)7(10)6(5)8/h2-3H,10H2,1H3
• InChIKey: QMCMJQAVMDONLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09832265
• PubChem SID: 180682565
• PubChem CID: 18444747

CALCULATED PROPERTIES

• Acid pKa: 15.641405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7333864
• LogD (pH = 7.4): 1.7333951
• Log P: 1.7333952
• Molar Refractivity: 42.2428 cm^3
• Polarizability: 15.653049 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°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: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%