4-nitrophenyl 2-chloroacetate

• ChemBase ID: 57996
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: [N+](=O)(c1ccc(OC(=O)CCl)cc1)[O-]
• Canonical SMILES: ClCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
• InChIKey: DYFFUJNIXCDLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-chloroacetate
• IUPAC Traditional name: 4-nitrophenyl 2-chloroacetate
• Synonyms: 4-Nitrophenyl chloroacetate; Chloroacetic acid 4-nitrophenyl ester; 4-Nitrophenyl chloroacetate; 4-硝基苯基氯醋酸酯

Database IDs

• CAS Number: 777-84-4; 79328-69-1
• MDL Number: MFCD00024662
• PubChem SID: 162062759
• PubChem CID: 94917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0578349
• LogD (pH = 7.4): 2.0578349
• Log P: 2.0578349
• Molar Refractivity: 48.2641 cm^3
• Polarizability: 18.628588 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%