Basic information
- CAS
76397-72-3- Standard SMILES
Cc1[nH]c2ccccc2c1C(=O)CC#N- InChIKey
WUECABRAWUKURJ-UHFFFAOYSA-N- Molecular formula
- C12H10N2O
- Average molar mass
- 198.22 g/mol
- Monoisotopic mass
- 198.07931295
Names & identifiers
- Preferred name
- 3-(2-Methyl-1h-indol-3-yl)-3-oxopropanenitrile
- IUPAC
- 3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
- English name
- 3-(CYANOACETYL)-2-METHYLINDOLE
- Molecular formula
- C12H10N2O
- Molecular weight
- 198.23
Names & synonyms
3-(2-methyl-1h-indol-3-yl)-3-oxopropanenitrile76397-72-3DTXSID40351624RefChem:273797DTXCID80302690MFCD023305703-(2-methylindol-3-yl)-3-oxopropanenitrileEnamine_003846Oprea1_3515683-(2-methyl-1H-indol-3-yl)-3-oxo-propanenitrileSCHEMBL1381482-methyl-3-cyanoacetyl indole
Show more names
3-(CYANOACETYL)-2-METHYLINDOLE1H-Indole-3-propanenitrile, 2-methyl-β-oxo-3-(2-METHYL-1H-INDOL-3-YL)-3-OXO-PROPIONITRILE
CHEMBL1773459HMS1404O18BDA39772SBB092298AKOS000115173AC-0832IDI1_007489CS-0218588
Database identifiers
- CAS
76397-72-3- PubChem CID
- 705294
- DTXSID
DTXSID40351624- ChEMBL
CHEMBL1773459- EC Number
- 977-508-2
- Nikkaji
- J2.150.776H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Melting point
- 184 °C · 184 °C
- Boiling point
- 445.5 · 445.5±35.0 °C(Predicted)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- pka
- 8.63 · 8.63±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- 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.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers4 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海百韧生物科技有限公司13564638271 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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