methyl 3-amino-4-bromobenzoate

• ChemBase ID: 52902
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1c(cc(c(c1)Br)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
• InChIKey: GPMSTDWXXKAKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-bromobenzoate
• IUPAC Traditional name: methyl 3-amino-4-bromobenzoate
• Synonyms: Methyl 3-amino-4-bromobenzoate

Database IDs

• CAS Number: 46064-79-3
• MDL Number: MFCD00553090
• PubChem SID: 162057665
• PubChem CID: 3928639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9164795
• LogD (pH = 7.4): 1.9165486
• Log P: 1.9165494
• Molar Refractivity: 50.4065 cm^3
• Polarizability: 18.80318 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%