3-amino-5-chloro-2-methoxyphenyl benzoate

• ChemBase ID: 51458
• Molecular Formular: C14H12ClNO3
• Molecular Mass: 277.70298
• Monoisotopic Mass: 277.05057093
• SMILES: c1(c(c(cc(c1)Cl)N)OC)OC(=O)c1ccccc1
• Canonical SMILES: COc1c(cc(cc1N)Cl)OC(=O)c1ccccc1
• InChI: InChI=1S/C14H12ClNO3/c1-18-13-11(16)7-10(15)8-12(13)19-14(17)9-5-3-2-4-6-9/h2-8H,16H2,1H3
• InChIKey: NWNYABASHUUMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloro-2-methoxyphenyl benzoate
• IUPAC Traditional name: 3-amino-5-chloro-2-methoxyphenyl benzoate
• Synonyms: 3-amino-5-chloro-2-methoxyphenyl benzenecarboxylate; 3-Amino-5-chloro-2-methoxyphenyl-benzenecarboxylate; 3-(Benzoyloxy)-5-chloro-2-methoxyaniline; 2-Amino-6-(benzoyloxy)-4-chloroanisole; 3-Amino-5-chloro-2-methoxyphenyl benzoate 95+%

Database IDs

• MDL Number: MFCD16622765
• PubChem SID: 162056221
• PubChem CID: 49757526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.251041
• LogD (pH = 7.4): 3.252115
• Log P: 3.2521286
• Molar Refractivity: 73.8293 cm^3
• Polarizability: 28.024414 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 145 °C; 144-145°C

Safety Information

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

Product Information

• Purity: >95%