methyl 3-fluorobenzoate

• ChemBase ID: 70066
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(c1cc(ccc1)F)OC
• Canonical SMILES: COC(=O)c1cccc(c1)F
• InChI: InChI=1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
• InChIKey: YXZNVLYXBIIIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluorobenzoate
• IUPAC Traditional name: methyl 3-fluorobenzoate
• Synonyms: Methyl 3-Fluorobenzoate; 3-Fluorobenzoic Acid Methyl Ester; Methyl 3-fluorobenzoate; Methyl 3-fluorobenzoate 97%

Database IDs

• CAS Number: 455-68-5
• MDL Number: MFCD03094302
• PubChem SID: 162035791
• PubChem CID: 521184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1194248
• LogD (pH = 7.4): 2.1194248
• Log P: 2.1194248
• Molar Refractivity: 38.2997 cm^3
• Polarizability: 14.462786 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Ethyl Acetate
• Apperance: Colourless Liquid

Safety Information

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

Product Information

• Purity: 95+%; 98%