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6-Nitrobenzimidazole(CAS No. 94-52-0)

6-Nitrobenzimidazole C7H5N3O2 (cas 94-52-0) Molecular Structure

94-52-0 Structure

Identification and Related Records

【Name】
6-Nitrobenzimidazole
【CAS Registry number】
94-52-0
【Synonyms】
5-Nitro-1H-benzimidazole
5-Nitrobenzimidazole nitrate salt
【EINECS(EC#)】
202-341-2
【Molecular Formula】
C7H5N3O2 (Products with the same molecular formula)
【Molecular Weight】
163.14
【Inchi】
InChI=1/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
【MOL File】
94-52-0.mol

Chemical and Physical Properties

【Appearance】
yellow to green crystals
【Density】
1.525 g/cm3
【Melting Point】
207-211℃
【Boiling Point】
475.7 ºC at 760 mmHg
【Refractive Index】
1.74
【Flash Point】
241.5 ºC
【Water】
<0.01 g/100 mL at 16.5 ºC
【Solubilities】
<0.01 g/100 mL at 16.5 ºC
【Color/Form】
Solid
NEEDLES FROM WATER
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
【HS Code】
29339990
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【Spectral properties】
MAX ABSORPTION (ALCOHOL): 235 NM (LOG E= 4.30); 302 NM (LOG E= 3.97); SADTLER REFERENCE NUMBER: 20269 (IR, PRISM)
IR: 18396 (Sadtler Research Laboratories IR Grating Collection)
NMR: 9373 (Sadtler Research Laboratories Spectral Collection)
【Computed Properties】
Molecular Weight:163.1335 [g/mol]
Molecular Formula:C7H5N3O2
XLogP3:1.6
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:2
Exact Mass:163.038176
MonoIsotopic Mass:163.038176
Topological Polar Surface Area:74.5
Heavy Atom Count:12
Formal Charge:0
Complexity:192
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R22;R40
【Safety Statements 】
S36/37;S45
【Safety】

Moderately toxic by ingestion. Questionable carcinogen with experimental carcinogenic and tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
Hazard Codes: XiIrritant,XnHarmful
Risk Statements: 36/37/38-40-22
36/37/38:  Irritating to eyes, respiratory system and skin 
40:  Limited evidence of a carcinogenic effect 
22:  Harmful if swallowed 
Safety Statements: 26-45-36/37
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
45:  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) 
36/37:  Wear suitable protective clothing and gloves  
RIDADR: 2811
WGK Germany: 3
RTECS: DD9800000
HS Code: 29339990

【Transport】
25kgs
【Specification】

6-Nitrobenzimidazole (CAS NO.94-52-0) is also named 5(6)-nitrobenzimidazole ; 5-nitro-1h-benzimidazol ; 5-Nitro-1H-benzoimidazole ; 5-nitro-benzimidazol ; 6-nitro-benzimidazol ; Benzimidazole,5(or6)-nitro- ; Benzimidazole,5-nitro- .

【Report】

NCI Carcinogenesis Bioassay (feed); Clear Evidence: mouse NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-117 ,1978. ; (feed); Negative: rat NCITR*    National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-117 ,1978. . Reported in EPA TSCA Inventory.

【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

REACTION OF O-PHENYLENEDIAMINE WITH FORMIC ACID (FORMING BENZIMIDAZOLE), FOLLOWED BY NITRATION
U.S. Production

(1972) PROBABLY GREATER THAN 9.08X10+5 G
(1975) PROBABLY GREATER THAN 9.08X10+5 G
Consumption Patterns

ESSENTIALLY 100% AS PHOTOGRAPHIC CHEMICAL
【Usage】
Antifogging agent in photographic developers.

Biomedical Effects and Toxicity

【Therapeutic Uses】
EXPTL USE: RADIOBIOLOGICAL AND PHARMACOKINETIC ASSAYS WERE PERFORMED TO DETERMINE THE POTENTIAL OF 2-NITROBENZIMIDAZOLE (NBI) AS HYPOXIC CELL RADIOSENSITIZING AGENT. ACUTE TOXIC SIGNS APPEARED IN C3H/HEJ MICE FOLLOWING IP INJECTION OF NBI @ 100 MG/KG. THESE WOULD BE PARTLY ATTRIBUTABLE TO THE STRESS CAUSED BY THE HIGH PH OF THE INJECTION VEHICLE. ... MAMMARY ADENOCARCINOMA TUMORS GROWN IN THE FLANKS OF THESE MICE EXHIBITED MAXIMUM NBI LEVELS @ 5 MIN POSTINJECTION. PEAK TUMOR RADIOSENSITIZATION OCCURRED IN THE INTERVAL BETWEEN 5 AND 10 MIN POSTINJECTION. THE ENHANCEMENT RATIO FOR TUMOR REGROWTH DELAY WAS 2.1 +/- 0.3 FOLLOWING 50 MG/KG INJECTED INTO MICE 5 MIN BEFORE IRRADIATION. FUNCTIONAL EVALUATION UP TO 40 DAYS AFTER TREATMENT REVEALED NO EVIDENCE OF NEUROLOGICAL DEFICIT.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
The rate constant for the vapor-phase reaction of 5-nitrobenzimidazole with photochemically-produced hydroxyl radicals has been estimated as 4.5X10-12 cu cm/molecule-sec at 25 deg C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 3.6 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 5-Nitrobenzimidazole is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(3) nor to directly photolyze due to the lack of absorption in the environmental UV spectrum (>290 nm); 5-nitrobenzimidazole absorbs UV at 302 nm(4).

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