methyl 2-bromo-5-nitrobenzoate

• ChemBase ID: 70314
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: C(=O)(c1c(ccc(c1)[N+](=O)[O-])Br)OC
• Canonical SMILES: COC(=O)c1cc(ccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
• InChIKey: VSEYYEKRZNRECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-bromo-5-nitrobenzoate
• Synonyms: Methyl 2-bromo-5-nitrobenzoate; Methyl 2-bromo-5-nitrobenzoate; 2-Bromo-5-nitrobenzoic acid methyl ester; 2-溴-5-硝基苯甲酸甲酯

Database IDs

• CAS Number: 6942-36-5
• EC Number: 000-000-0
• MDL Number: MFCD00010867
• Beilstein Number: 2617575
• PubChem SID: 162036037; 24858077
• PubChem CID: 245494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6854596
• LogD (pH = 7.4): 2.6854596
• Log P: 2.6854596
• Molar Refractivity: 52.0266 cm^3
• Polarizability: 19.738573 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81 °C(lit.); 79-82°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 98+%; 99%
• Linear Formula: BrC6H3(NO2)CO2CH3

DETAILS

Sigma Aldrich - 300217

Packaging
1 g in glass bottle