3-Methyl-1H-indole-2-carbonitrile
Basic information
- CAS
13006-59-2- Standard SMILES
Cc1c(C#N)[nH]c2ccccc12- InChIKey
XOILSNZVQVLOED-UHFFFAOYSA-N- Molecular formula
- C10H8N2
- Average molar mass
- 156.18 g/mol
- Monoisotopic mass
- 156.06874826
Names & identifiers
- Preferred name
- 3-Methyl-1H-indole-2-carbonitrile
- IUPAC
- 3-methyl-1H-indole-2-carbonitrile
- English name
- 1H-Indole-2-carbonitrile,3-methyl-
- Molecular formula
- C10H8N2
- Molecular weight
- 156.18
Names & synonyms
3-Methyl-1H-indole-2-carbonitrile13006-59-21H-INDOLE-2-CARBONITRILE,3-METHYL-1H-Indole-2-carbonitrile, 3-methyl-MFCD016522343-Methylindole-2-carbonitrile2-cyano-3-methylindoleIndole-2-carbonitrile, 3-methyl-SCHEMBL3680016DTXSID903439383-methyl-13-Methyl-1H-indole-2-carbonitrile #
Show more names
1H-Indole-2-carbonitrile,3-methyl-(9CI)
AKOS004907476AB09646DS-15019SY114162DB-062724CS-0043932F11746F225519
Database identifiers
- CAS
13006-59-2- PubChem CID
- 593371
- DTXSID
DTXSID90343938- Nikkaji
- J100.804H
Properties
Computed structural properties
- XLogP
- 2.5
- 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
- 103 · 103-104℃
- Boiling point
- 355 ℃ · 355℃
- Density
- 1.2 · 1.20
- Flash point
- 123 ℃ · 123℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 14.21 · 14.21±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
1 records
Compound notes
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