methyl 3-(2-amino-4-bromophenoxy)benzoate

• ChemBase ID: 20612
• Molecular Formular: C14H12BrNO3
• Molecular Mass: 322.15398
• Monoisotopic Mass: 321.00005525
• SMILES: C(=O)(c1cc(Oc2c(cc(cc2)Br)N)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)Oc1ccc(cc1N)Br
• InChI: InChI=1S/C14H12BrNO3/c1-18-14(17)9-3-2-4-11(7-9)19-13-6-5-10(15)8-12(13)16/h2-8H,16H2,1H3
• InChIKey: OLHBJILACMGYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-amino-4-bromophenoxy)benzoate
• IUPAC Traditional name: methyl 3-(2-amino-4-bromophenoxy)benzoate
• Synonyms: Methyl 3-(2-amino-4-bromophenoxy)benzoate

Database IDs

• MDL Number: MFCD08688116
• PubChem SID: 160983919
• PubChem CID: 26190447

CALCULATED PROPERTIES

• Acid pKa: 19.975876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4165766
• LogD (pH = 7.4): 3.4168334
• Log P: 3.4168367
• Molar Refractivity: 76.6473 cm^3
• Polarizability: 29.018261 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