prop-2-en-1-yl 4-amino-3-fluorobenzoate

• ChemBase ID: 66595
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: C(=O)(c1cc(c(cc1)N)F)OCC=C
• Canonical SMILES: C=CCOC(=O)c1ccc(c(c1)F)N
• InChI: InChI=1S/C10H10FNO2/c1-2-5-14-10(13)7-3-4-9(12)8(11)6-7/h2-4,6H,1,5,12H2
• InChIKey: XCRZAIPPBHIKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 4-amino-3-fluorobenzoate
• IUPAC Traditional name: prop-2-en-1-yl 4-amino-3-fluorobenzoate
• Synonyms: 4-Amino-3-fluorobenzoic acid allyl ester; Allyl 4-amino-3-fluorobenzoate

Database IDs

• CAS Number: 262433-55-6
• MDL Number: MFCD08275727
• PubChem SID: 162032332
• PubChem CID: 45036930

CALCULATED PROPERTIES

• Acid pKa: 17.010164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0217328
• LogD (pH = 7.4): 2.0217483
• Log P: 2.0217485
• Molar Refractivity: 52.1628 cm^3
• Polarizability: 19.029524 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%