methyl 3-(2-amino-6-chlorophenoxy)benzoate

• ChemBase ID: 19604
• Molecular Formular: C14H12ClNO3
• Molecular Mass: 277.70298
• Monoisotopic Mass: 277.05057093
• SMILES: c1(Oc2cc(C(=O)OC)ccc2)c(N)cccc1Cl
• Canonical SMILES: COC(=O)c1cccc(c1)Oc1c(N)cccc1Cl
• InChI: InChI=1S/C14H12ClNO3/c1-18-14(17)9-4-2-5-10(8-9)19-13-11(15)6-3-7-12(13)16/h2-8H,16H2,1H3
• InChIKey: GZLIVHOEGTZZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-amino-6-chlorophenoxy)benzoate
• IUPAC Traditional name: methyl 3-(2-amino-6-chlorophenoxy)benzoate
• Synonyms: Methyl 3-(2-amino-6-chlorophenoxy)benzoate

Database IDs

• MDL Number: MFCD08688120
• PubChem SID: 160982911
• PubChem CID: 26189200

CALCULATED PROPERTIES

• Acid pKa: 19.963943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2518356
• LogD (pH = 7.4): 3.252125
• Log P: 3.2521286
• Molar Refractivity: 73.8293 cm^3
• Polarizability: 28.12168 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false