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Home> Encyclopedia > Hot Product Listed B   > Benzimidazole
51-17-2 structure

Benzimidazole

CAS No.:51-17-2
EINECS(EC#): 200-081-4
Molecular Weight:118.13594
Molecular Formula:C7H6N2 (isomer)
Names and Identifiers
Synonyms

1,3-Benzodiazole 1,3-Diazaindene 1H-Benzimidazole 3-Azaindole Azindole Benzimidazole(6CI,8CI) BZI N,N'-Methenyl-o-phenylenediamine NSC 759

Inchi
InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
InChkey
HYZJCKYKOHLVJF-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)NC=N2
Properties
Appearance
White crystal
Density
1.242
Melting Point
171-174℃
Boiling Point
360℃
Flash Point
208.4 oC
Solubility
Sparingly soluble in water
Color/Form
RHOMBIC, BIPYRAMIDAL PLATES IN WATER
Tabular crystals
Othrorombic and monoclinic modifications
Stability
Stable. Combustible. Incompatible with strong oxidising agents.
HS Code
29339990
Storage temp
Store in a cool, dry place. Keep container closed when not in use.
Spectral properties
MAX ABSORPTION (WATER): 245 NM (LOG E= 3.72); 271 NM (LOG E= 3.79); 278 NM (LOG E= 3.78); SADTLER REFERENCE NUMBER: 1685 (IR, PRISM); 491 (UV); 4270 (NMR)
IR: 4839 (Coblentz Society Spectral Collection)
UV: 5-86 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 4220 (Sadtler Research Laboratories Spectral Collection)
MASS: 4045 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
Safety and Handling
Hazard Codes
Xi
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DD5425000
CHEMICAL NAME :
Benzimidazole
CAS REGISTRY NUMBER :
51-17-2
BEILSTEIN REFERENCE NO. :
0109682
LAST UPDATED :
199701
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C7-H6-N2
MOLECULAR WEIGHT :
118.15
WISWESSER LINE NOTATION :
T56 BM DNJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
385 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2910 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - other changes
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
445 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
280 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
Phage inhibition capacity
TEST SYSTEM :
Bacteria - Escherichia coli
DOSE/DURATION :
1 gm/L
REFERENCE :
ZAPOAK Zeitschrift fuer Allgemeine Mikrobiologie. (Akademie-Verlag GmbH, Postfach 1233, Berlin DDR-1086 Ger. Dem. Rep.) V.1- 1960- Volume(issue)/page/year: 12,583,1972 *** REVIEWS *** TOXICOLOGY REVIEW MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 32,151,1975
Octanol/Water Partition Coefficient
log Kow= 1.32
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.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:118.13594g/mol
  • Molecular Formula:C7H6N2
  • XLogP3-AA:1.3
  • Exact Mass:118.053098
  • Monoisotopic Mass:118.053098
  • Complexity:103
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:28.7
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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