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Acetic Acid 4-Nitrobenzyl Ester
[CAS 619-90-9]

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Identification
Name Acetic Acid 4-Nitrobenzyl Ester
Synonyms Acetic Acid (4-Nitrophenyl)Methyl Ester; Acetic Acid (4-Nitrobenzyl) Ester; (4-Nitrophenyl)Methyl Ethanoate
Molecular Formula C9H9NO4
Molecular Weight 195.17
CAS Registry Number 619-90-9
EINECS 210-618-4
SMILES C1=C(C=CC(=C1)COC(C)=O)[N+](=O)[O-]
InChI 1S/C9H9NO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
InChIKey QNXQLPUEZYZYFC-UHFFFAOYSA-N
Properties
Density 1.267g/cm3 (Cal.)
Melting point 78°C (Expl.)
Boiling point 305.074°C at 760 mmHg (Cal.)
Flash point 141.433°C (Cal.)
Safety Data
SDS Available
References
(1) Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370
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