methyl 2-amino-3-bromobenzoate

• ChemBase ID: 70310
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(c1c(c(ccc1)Br)N)OC
• Canonical SMILES: COC(=O)c1cccc(c1N)Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,10H2,1H3
• InChIKey: FGSIUBWPZRBMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-bromobenzoate
• IUPAC Traditional name: methyl 2-amino-3-bromobenzoate
• Synonyms: Methyl 2-amino-3-bromobenzoate

Database IDs

• CAS Number: 104670-74-8
• MDL Number: MFCD11042862
• PubChem SID: 162036033
• PubChem CID: 11615550

CALCULATED PROPERTIES

• Acid pKa: 16.98973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5665333
• LogD (pH = 7.4): 2.5665493
• Log P: 2.5665495
• Molar Refractivity: 50.4065 cm^3
• Polarizability: 18.804514 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+%; 97%