Basic information
- CAS
3613-06-7- Standard SMILES
Cc1c[nH]c2ccc(C#N)cc12- InChIKey
LENPHOSQASNAFC-UHFFFAOYSA-N- Molecular formula
- C10H8N2
- Average molar mass
- 156.18 g/mol
- Monoisotopic mass
- 156.06874826
Names & identifiers
- Preferred name
- 3-Methyl-1H-indole-5-carbonitrile
- IUPAC
- 3-methyl-1H-indole-5-carbonitrile
- English name
- 1H-Indole-5-carbonitrile,3-methyl-
- Molecular formula
- C10H8N2
- Molecular weight
- 156.18
Names & synonyms
3-Methyl-1H-indole-5-carbonitrile3613-06-71H-INDOLE-5-CARBONITRILE,3-METHYL-MFCD155234763-Methylindole-5-carbonitrile3-Methyl-5-cyanoindoleSCHEMBL733659SCHEMBL29994158DTXSID50726824LENPHOSQASNAFC-UHFFFAOYSA-NAKOS016009314AS-44094
Show more names
SY117300DB-357193CS-0103492F237956
Database identifiers
- CAS
3613-06-7- PubChem CID
- 57475129
- DTXSID
DTXSID50726824- Nikkaji
- J3.512.953G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 39.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 120 · 120-121 °C
- Boiling point
- 353.9 · 353.9±22.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 15.92 · 15.92±0.30(Predicted)
- form
- solid
- color
- Light yellow to yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers18 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
苏州奥佰医药科技有限公司1483287082 19962651230 · [email protected]
苏州施亚生物科技有限公司17715136450 · [email protected]
武汉艾瑞尔化学科技有限公司18986259541 18986259541 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
江苏倍达医药科技有限公司0512-63009836 18994340901 · [email protected]
上海途志化工有限公司19542790274 · [email protected]
上海书亚医药科技有限公司400-685-9117 · [email protected]
上海策嵘生物科技有限公司（定制合成实验室）13062833949 · [email protected]
南京合巨药业有限公司025-57027686 17372956142 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
郑州汇聚化工有限公司037155153829 18003835034 · [email protected]
Related reactions
3 records
Compound notes
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