Basic information
- CAS
111198-08-4- Standard SMILES
N#CCn1nnc2ccccc21- InChIKey
DIFOLZGBHRDEFT-UHFFFAOYSA-N- Molecular formula
- C8H6N4
- Average molar mass
- 158.16 g/mol
- Monoisotopic mass
- 158.05924621
Names & identifiers
- Preferred name
- 2-(1H-1,2,3-benzotriazol-1-yl)acetonitrile
- IUPAC
- 2-(benzotriazol-1-yl)acetonitrile
- English name
- 1H-Benzotriazole-1-acetonitrile
- Molecular formula
- C8H6N4
- Molecular weight
- 158.16
Names & synonyms
2-(1H-1,2,3-benzotriazol-1-yl)acetonitrileRefChem:451314626-614-41H-Benzotriazole-1-acetonitrile111198-08-42-(1H-benzo[d][1,2,3]triazol-1-yl)acetonitrile2-(benzotriazol-1-yl)acetonitrile1H-Benzotriazol-1-ylacetonitrileMFCD00082568SCHEMBL2851792-(1h-benzotriazol-1-yl)acetonitrileAKOS001027433
Show more names
Benzotriazol-1-ylacetonitrile1H-Benzotriazole-1-acetonitrile 95%
AB92485IDI1_007910s10084CS-02042381H-Benzotriazole-2-acetonitrileEnamine_0056Enamine_005675A2202
Database identifiers
- CAS
111198-08-4- PubChem CID
- 786302
- DTXSID
DTXSID40354897- EC Number
- 626-614-4
- Nikkaji
- J683.594E
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 206
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 84 · 84-89 °C (lit.)
- storage temp.
- 2 · 2-8°C
- InChI
- 1S/C8H6N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,6H2
- InChIKey
- DIFOLZGBHRDEFT-UHFFFAOYSA-N
- SMILES
- N#CCn1nnc2ccccc12
- UNSPSC Code
- 12352005 · 12352005
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
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
Warning
H302+H312+H332 (43.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 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. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
Chemistry & industry
Applications
UsesReactant for:Hydrothermal reactionsPreparation of aminonaphthylacrylonitrile derivatives as green luminance dyesPreparation of (aminomethyl)(cyanovinylphenyl)oxazolidinones with heterocyclic pendant as antibacterial agentsCyclization reactions with sodium azidePreparation of substituted triazoles (as antitumor agents) via rearrangement reaction followed by cycloaddition of corresponding (cyanomethyl)benzotriazole
Uses1H-Benzotriazole-1-acetonitrile is a useful reactant for the preparation of tubulin-modulating antifungal and antiproliferative pyrazinone derivatives.
Suppliers31 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Aladdin Scientific[email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
赛纳斯特化学（欢迎点击联系）
Related reactions
1 records
Compound notes
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