methyl 5-fluoro-2-methylbenzoate

• ChemBase ID: 70171
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: C(=O)(c1c(ccc(c1)F)C)OC
• Canonical SMILES: Cc1ccc(cc1C(=O)OC)F
• InChI: InChI=1S/C9H9FO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3
• InChIKey: VXFMZNALKZLCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-fluoro-2-methylbenzoate
• IUPAC Traditional name: methyl 5-fluoro-2-methylbenzoate
• Synonyms: Methyl 5-fluoro-2-methylbenzoate

Database IDs

• CAS Number: 175278-29-2
• MDL Number: MFCD00221457
• PubChem SID: 162035895
• PubChem CID: 23555748

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: 16.215609 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92°C/15mm
• Hydrophobicity(logP): 2.753

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%