methyl 3-fluoro-4-methylbenzoate

• ChemBase ID: 69209
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: C(=O)(c1cc(c(cc1)C)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C9H9FO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
• InChIKey: RAFFOVQBMRBRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-4-methylbenzoate
• IUPAC Traditional name: methyl 3-fluoro-4-methylbenzoate
• Synonyms: Methyl 3-fluoro-4-methylbenzoate

Database IDs

• CAS Number: 87808-48-8
• MDL Number: MFCD06203786
• PubChem SID: 162034938
• PubChem CID: 18973767

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.632846
• LogD (pH = 7.4): 2.632846
• Log P: 2.632846
• Molar Refractivity: 43.3409 cm^3
• Polarizability: 16.216196 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%