(4-nitrophenyl)methyl 2-bromoacetate

• ChemBase ID: 140515
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: c1cc(ccc1COC(=O)CBr)[N+](=O)[O-]
• Canonical SMILES: BrCC(=O)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8BrNO4/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2
• InChIKey: ADHFTAKIDKDGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methyl 2-bromoacetate
• IUPAC Traditional name: (4-nitrophenyl)methyl 2-bromoacetate
• Synonyms: Bromoacetic acid 4-nitrobenzyl ester; 4-Nitrobenzyl bromoacetate; 4-硝基溴苄醋酸盐; 溴乙酸对硝基苄基酯; 4-硝基苄基溴醋酸盐

Database IDs

• CAS Number: 16869-24-2
• MDL Number: MFCD00051838
• Beilstein Number: 2531330
• PubChem SID: 162234759; 24885561
• PubChem CID: 7015321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3098447
• LogD (pH = 7.4): 2.3098447
• Log P: 2.3098447
• Molar Refractivity: 56.0826 cm^3
• Polarizability: 21.462694 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 50-55 °C
• Boiling Point: 105-106°C/5mm

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H318-H315-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C9H8BrNO4

DETAILS

Sigma Aldrich - 680397

Packaging
5, 25 g in glass bottle