2-Nitro-5-thiocyanatobenzoic acid Structure

2-Nitro-5-thiocyanatobenzoic acid

Chemical Properties

Melting point 156-157 °C(lit.)
Boiling point 449.0±40.0 °C(Predicted)
Density  1.63
refractive index  1.5690 (estimate)
Flash point 225.4℃
storage temp.  Inert atmosphere,2-8°C
solubility  DMF: 25 mg/ml; DMSO: 11 mg/ml; Ethanol: 25 mg/ml; PBS (pH 7.2): 0.3 mg/ml
form  powder
pka 1.75±0.25(Predicted)
color  yellow
BRN  2124001
InChI InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)
InChIKey NQUNIMFHIWQQGJ-UHFFFAOYSA-N
SMILES C(O)(=O)C1=CC(SC#N)=CC=C1[N+]([O-])=O
FDA UNII O5VCA1GS5O
EPA Substance Registry System Benzoic acid, 2-nitro-5-thiocyanato- (30211-77-9)
UNSPSC Code 12352209
NACRES NA.26
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Safety

Symbol(GHS) Exclamation Mark (GHS07)
Signal wordWarning
Hazard statements H315-H319-H335
Precautionary statements P261-P264-P271-P280-P302+P352-P305+P351+P338
Hazard Codes  Xi
Risk Statements  36/37/38
Safety Statements  26-36
WGK Germany  3
F  8-21
TSCA  TSCA listed
HS Code  29309090
Storage Class 11 - Combustible Solids
Hazard Classifications Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
NFPA 704:
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