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3-(Cyanomethyl)-4-Nitrobenzoic Acid
[CAS# 104825-21-0]

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Identification
Name 3-(Cyanomethyl)-4-Nitrobenzoic Acid
Synonyms 3-(cyanomethyl)-4-nitrobenzoic acid; 5-Carboxy-2-nitrobenzyl cyanide
Molecular Structure CAS#: 104825-21-0, 3-(Cyanomethyl)-4-Nitrobenzoic Acid
Molecular Formula C9H6N2O4
Molecular Weight 206.15
CAS Registry Number 104825-21-0
SMILES c1cc(c(cc1C(=O)O)CC#N)[N+](=O)[O-]
InChI 1S/C9H6N2O4/c10-4-3-6-5-7(9(12)13)1-2-8(6)11(14)15/h1-2,5H,3H2,(H,12,13)
InChIKey WSWMKJWDGKJFAO-UHFFFAOYSA-N
Properties
Density 1.472g/cm3 (Cal.)
Boiling point 451.469°C at 760 mmHg (Cal.)
Flash point 226.841°C (Cal.)
Refractive index 1.62 (Cal.)
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