1H-benzimidazole

• CAS: 51-17-2
• Catalog Number: ACM51172
• Category: Imidazoles
• Molecular Weight: 118.14g/mol
• Molecular Formula: C7H6N2;C7H6N2
• Description: Benzimidazole appears as white tabular crystals. (NTP, 1992)
• IUPAC Name: 1H-benzimidazole
• SMILES: C1=CC=C2C(=C1)NC=N2
• InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
• InChI Key: HYZJCKYKOHLVJF-UHFFFAOYSA-N
• Boiling Point: greater than 680 °F at 760 mm Hg (NTP, 1992);>360 °C;>360 °C
• Melting Point: 338 to 342 °F (NTP, 1992);170.5 °C;170.5 °C
• Density: 1.242 g/cm³
• Solubility: less than 1 mg/mL at 63° F (NTP, 1992);0.02 M;Freely soluble in alcohol, sparingly soluble in ether. Practically insoluble in benzene, petroleum ether. One gram dissolves in 2 g boiling xylene. Soluble in aqueous solutions of acids and strong alkalis.;In water, 2.01X10+3 mg/l @ 30 °C;>17.7 [ug/mL]
• Appearance: White solid
• Color/Form: RHOMBIC, BIPYRAMIDAL PLATES IN WATER;Tabular crystals;Othrorombic and monoclinic modifications
• Complexity: 103
• Covalently-Bonded Unit Count: 1
• Decomposition: DANGEROUS; WHEN HEATED TO DECOMPOSITION, IT EMITS HIGHLY TOXIC FUMES.
• EC Number: 200-081-4
• Exact Mass: 118.053098g/mol
• Formal Charge: 0
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Heavy Atom Count: 9
• LogP: 1.32 (LogP);log Kow= 1.32
• Monoisotopic Mass: 118.053098g/mol
• NSC Number: 759
• Other Experimental: Dipole moment: 3.93 (Dioxane)
• Rotatable Bond Count: 0
• Stability: HIGH DEGREE OF CHEMICAL STABILITY
• UNII: E24GX49LD8
• XLogP3: 1.3

Custom Q&A

What is the molecular formula of 1H-benzimidazole?

The molecular formula of 1H-benzimidazole is C7H6N2.

What is the molecular weight of 1H-benzimidazole?

The molecular weight of 1H-benzimidazole is 118.14 g/mol.

What is the IUPAC name of 1H-benzimidazole?

The IUPAC name of 1H-benzimidazole is 1H-benzimidazole.

What is the InChIKey of 1H-benzimidazole?

The InChIKey of 1H-benzimidazole is HYZJCKYKOHLVJF-UHFFFAOYSA-N.

What is the canonical SMILES of 1H-benzimidazole?

The canonical SMILES of 1H-benzimidazole is C1=CC=C2C(=C1)NC=N2.

What is the CAS number of 1H-benzimidazole?

The CAS number of 1H-benzimidazole is 51-17-2.

How many hydrogen bond donor counts does 1H-benzimidazole have?

1H-benzimidazole has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does 1H-benzimidazole have?

1H-benzimidazole has 1 hydrogen bond acceptor count.

How many rotatable bond counts does 1H-benzimidazole have?

1H-benzimidazole has 0 rotatable bond count.

Synthetic Use

Upstream Synthesis Route 1

• 367-31-7
• 107-21-1

• 51-17-2
• 1977-72-6

Reference: [1] Bulletin of the Chemical Society of Japan, 2010, vol. 83, # 7, p. 831 - 837

Upstream Synthesis Route 2

• 107-21-1
• 95-83-0

• 51-17-2
• 4887-82-5

Reference: [1] Bulletin of the Chemical Society of Japan, 2010, vol. 83, # 7, p. 831 - 837

Upstream Synthesis Route 3

• 14558-49-7
• 95-54-5

• 51-17-2

Reference: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1979,vol. 18,p. 200 - 202

Downstream Synthesis Route 1

• 51-17-2

• 934-22-5

Reference: [1] Combinatorial Chemistry and High Throughput Screening, 2014, vol. 17, # 1, p. 89 - 95

Downstream Synthesis Route 2

• 51-17-2
• 3314-30-5
• 762-04-9

• 78645-32-6

Reference: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1989,vol. 28,p. 802 - 805

* For details of the synthesis route, please refer to the original source to ensure accuracy.