1H-Benzimidazole-6-carbonitrile
Basic information
- CAS
6287-83-8- Standard SMILES
N#Cc1ccc2nc[nH]c2c1- InChIKey
NICYTXJGZRYCEQ-UHFFFAOYSA-N- Molecular formula
- C8H5N3
- Average molar mass
- 143.15 g/mol
- Monoisotopic mass
- 143.04834716
Names & identifiers
- Preferred name
- 1H-Benzimidazole-6-carbonitrile
- IUPAC
- 3H-benzimidazole-5-carbonitrile
- English name
- 1H-Benzimidazole-5-carbonitrile
- Molecular formula
- C8H5N3
- Molecular weight
- 143.15
Names & synonyms
1H-Benzimidazole-6-carbonitrileDTXSID20978611RefChem:1057860DTXCID3014059216287-83-81H-Benzimidazole-5-carbonitrile1H-BENZO[D]IMIDAZOLE-6-CARBONITRILE1H-1,3-Benzodiazole-5-carbonitrile3H-benzimidazole-5-carbonitrile5-Cyanobenzimidazolebenzimidazole-5-carbonitrile1H-benzo[d]imidazole-5-carbonitrile
Show more names
5-Cyano-1H-benzimidazoleBenzimidazole-6-carbonitrile1H-Benzoimidazole-5-carbonitrileBenzimidazole-6-carbonitrile,97%
MFCD068099885-Benzimidazolecarbonitrile6-cyano-1H-benzimidazol1H-Benzimidazole-5-nitrileF2000869984-78-7NSC120016-cyano-1H-benzimidazole
Database identifiers
- CAS
6287-83-8- PubChem CID
- 223906
- DTXSID
DTXSID20978611- ChEMBL
CHEMBL4585888- EC Number
- 813-881-9
- Nikkaji
- J1.030.098C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 220 · 220-225°
- Boiling point
- 462.4 · 462.4±18.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3 (20 ºC 760 Torr)
- storage temp.
- Store at room temperature
- form
- Solid
- pka
- 11.2 · 11.20±0.10(Predicted)
- color
- Brown
- InChI
- 1S/C8H5N3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,(H,10,11)
- InChIKey
- NICYTXJGZRYCEQ-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc2[nH]cnc2c1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H315-H319-H332-H335-H302
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933998090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H312-H315-H319-H332-H335-H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Related reactions
12 records
Compound notes
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