ethyl 4-amino-3-bromobenzoate

• ChemBase ID: 254760
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(c1cc(c(cc1)N)Br)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Br)N
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2,11H2,1H3
• InChIKey: NOGUJGZZMMKQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-bromobenzoate
• IUPAC Traditional name: ethyl 4-amino-3-bromobenzoate
• Synonyms: ethyl 4-amino-3-bromobenzoate

Database IDs

• CAS Number: 7149-03-3
• MDL Number: MFCD03407825
• PubChem SID: 164310670
• PubChem CID: 242793

CALCULATED PROPERTIES

• Acid pKa: 19.515375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2732897
• LogD (pH = 7.4): 2.2733564
• Log P: 2.2733574
• Molar Refractivity: 55.1551 cm^3
• Polarizability: 20.60836 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.934

Product Information

• Purity: 95%; 95+%; 97%