methyl 5-bromo-2-acetamidobenzoate

• ChemBase ID: 139874
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: CC(=O)Nc1ccc(cc1C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cc(Br)ccc1NC(=O)C
• InChI: InChI=1S/C10H10BrNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)
• InChIKey: CPARHIBNDSEJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-acetamidobenzoate
• IUPAC Traditional name: methyl 5-bromo-2-acetamidobenzoate
• Synonyms: Methyl 2-acetamido-5-bromobenzoate; 2-Acetamido-5-bromobenzoic acid methyl ester; N-Acetyl-5-bromoanthranilic acid methyl ester; Methyl 2-acetamido-5-bromobenzoate; 2-乙酰氨基-5-溴苯甲酸甲酯

Database IDs

• CAS Number: 138825-96-4
• EC Number: 000-000-0
• MDL Number: MFCD00144758
• Beilstein Number: 7810898
• PubChem SID: 24877616; 162234121
• PubChem CID: 736223

CALCULATED PROPERTIES

• Acid pKa: 12.514568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6331856
• LogD (pH = 7.4): 2.6331825
• Log P: 2.6331859
• Molar Refractivity: 60.5691 cm^3
• Polarizability: 22.573471 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C; 134-137 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CONHC6H3(Br)CO2CH3

DETAILS

Sigma Aldrich - 528803

Packaging
25 g in glass bottle