Basic information
- Standard SMILES
Cc1ccc(C#N)cn1- InChIKey
PBLOYQAQGYUPCM-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.05309819
Names & identifiers
- Preferred name
- 6-Methylpyridine-3-carbonitrile
- IUPAC
- 6-methylpyridine-3-carbonitrile
- English name
- 5-CYANO-2-METHYLPYRIDINE
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
6-methylpyridine-3-carbonitrileRefChem:544039677-851-53222-48-85-CYANO-2-METHYLPYRIDINE5-Cyano-2-picoline6-MethylnicotinonitrileMFCD000380426-Methyl-nicotinonitrile6-Methyl-3-pyridinecarbonitrile3-PYRIDINECARBONITRILE, 6-METHYL-3-CYANO-6-METHYLPYRIDINE
Show more names
5-Cyan6-Methylnicotinitrile5-Cyano-2-methylpyridine >5-CYANO-2-METHYLPYRIDINE 99%6-Methylpyridin-3-carbonitrile
NSC1350422-methyl-5-cyanopyridine6-Methylnicotinonitrile #SCHEMBL135947SCHEMBL171975SCHEMBL451375SCHEMBL4756555SCHEMBL29794327
Database identifiers
- CAS
3222-48-8- PubChem CID
- 281995
- DTXSID
DTXSID60300134- EC Number
- 677-851-5
- Nikkaji
- J1.650.470J
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 36.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 133
Physicochemical properties
- Melting point
- 83 · 83-85°C
- Boiling point
- 216 · 216-217°C
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- Flash point
- 216 · 216-217°C
- storage temp.
- 2 · 2-8°C
- pka
- 2.51 · 2.51±0.10(Predicted)
- form
- powder to crystal
- color
- White to Light yellow
- BRN
- 111235 · 111235
- InChI
- 1S/C7H6N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,1H3
- InChIKey
- PBLOYQAQGYUPCM-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cn1)C#N
- CAS DataBase Reference
- 3222 · 3222-48-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H318
- Precautionary statements
- 280 · P280-P301+P310+P330-P305+P351+P338+P310
- Hazard Codes
- T+,T
- Risk Statements
- 22 · 22-41-25
- Safety Statements
- 26 · 26-36/37/39-45-39
- RIDADR
- 3439 · 3439
- WGK Germany
- 1 · 1
- Hazard Note
- Harmful
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 2933399990 · 2933399990
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Dam. 1
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (88.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (88.9%)
Safety data
- wgk
- 1
- ridadr
- 3439
- hs_code
- 2933399990
- risk_code
- 22-41-25
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T+,T
- hazard_note
- Harmful
- safety_code
- 26-36/37/39-45-39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301-H318
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1
- Precautionary statements
- P280-P301+P310+P330-P305+P351+P338+P310
Chemistry & industry
Applications
Uses5-Cyano-2-methylpyridine is used to synthesize acridone-based inhibitors of inosine 5'-monophosphate dehydrogenase (IMPDH). It is also used in the preparation of potent and selective nonpeptidic inhibitors of procollagen C-proteinase.This compound is suitable for pyruvate dehydrogenase (PDH) related research.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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