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 structure
 structure

Iupac Name:1H-benzimidazole
CAS No.: 51-17-2
Molecular Weight:118.13594
Modify Date.: 2022-04-16 05:28
1. Names and Identifiers
1.1 CAS No.
51-17-2
1.2 CID
5798
1.3 Molecular Formula
C29H36NO4P (isomer)
1.4 Inchi
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
1.5 InChkey
HYZJCKYKOHLVJF-UHFFFAOYSA-N
1.6 Canonical Smiles
C1=CC=C2C(=C1)NC=N2
1.7 Isomers Smiles
C1=CC=C2C(=C1)NC=N2
2. Properties
3.1 Melting point
171-174℃
3.1 Refractive index
1.5500 (estimate)
3.1 Precise Quality
118.05300
3.1 PSA
28.68000
3.1 logP
1.56290
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 WGK Germany
3
4.1 RTECS
DD5425000
4. 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

5. Computational chemical data
  • Molecular Weight: 118.13594g/mol
  • Molecular Formula: C29H36NO4P
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 118.053098200
  • Monoisotopic Mass: 118.053098200
  • Complexity: 103
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBjAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAACAiBFgQ10LbJkACgASRjZACCgC2xEqAJ2aA4dJiIaKLAmZGUIAhokAJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
6. Question & Answer