Molecular Structure of 2(3H)-Benzothiazolethione, 6-nitro- (CAS NO.4845-58-3):

EINECS: 204-405-5
IUPAC Name: 6-Nitro-3H-1,3-benzothiazole-2-thione 
Molecular Formula: C₇H₄N₂O₂S₂
Molecular Weight: 212.248860 g/mol
XLogP3: 2.2
H-Bond Donor: 1
H-Bond Acceptor: 2
Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])SC(=S)N2
InChI: InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)
InChIKey: QPOZGXKWWKLJDK-UHFFFAOYSA-N
Index of Refraction: 1.802
Molar Refractivity: 54.14 cm³
Molar Volume: 126.3 cm³
Surface Tension: 97.3 dyne/cm
Density: 1.68 g/cm³
Flash Point: 189.4 °C
Enthalpy of Vaporization: 63.89 kJ/mol
Boiling Point: 389.6 °C at 760 mmHg
Vapour Pressure: 2.82E-06 mmHg at 25 °C
Melting Point: 249-253 °C
Water Solubility: 604 mg/L at 25 °C

Reported in EPA TSCA Inventory.

Safety Information of 2(3H)-Benzothiazolethione, 6-nitro- (CAS NO.4845-58-3):
Hazard Codes: T 
Risk Statements: 36/37/38-25-20
R36/37/38:Irritating to eyes, respiratory system and skin
R25 :Toxic if swallowed
R20:Harmful by inhalation
Safety Statements: 45-36/37/39-26
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
RTECS: DL6600000
Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of SO_x and NO_x. See also MERCAPTANS.

  2(3H)-Benzothiazolethione, 6-nitro- with CAS registry number of 4845-58-3 is yellow powder. It is incompatible with strong oxidizing agents. When heated to decomposition, it yields Nitrogen oxides, Carbon monoxide , irritating and toxic fumes and gases, Carbon dioxide , sulfur oxides (SOx), including Sulfur oxide and Sulfur dioxide . 2(3H)-Benzothiazolethione, 6-nitro- is also known as 2-Benzothiazolethiol, 6-nitro- ; 2-Mercapto-6-nitrobenzothiazole ; 6-Nitro-2-mercaptobenzothiazole ; 6-Nitrobenzothiazole-2-thiol ; NSC 2630 ; USAF EK-3991 ; 2-Benzothiazolinethione, 6-nitro- (8CI) .