2,5-Dimethyl-isophthalonitrile
Basic information
- CAS
107170-81-0- Standard SMILES
Cc1cc(C#N)c(C)c(C#N)c1- InChIKey
CQDLIGVVPZHEAS-UHFFFAOYSA-N- Molecular formula
- C10H8N2
- Average molar mass
- 156.18 g/mol
- Monoisotopic mass
- 156.06874826
Names & identifiers
- Preferred name
- 2,5-Dimethyl-isophthalonitrile
- IUPAC
- 2,5-dimethylbenzene-1,3-dicarbonitrile
- English name
- 3,5-Dicyanomethyl toluene
- Molecular formula
- C10H8N2
- Molecular weight
- 156.18
Names & synonyms
2,5-DIMETHYL-ISOPHTHALONITRILERefChem:444560682-986-8107170-81-03,5-DICYANOMETHYLTOLUENE3,5-DICYANOMETHYL TOLUENESCHEMBL11948728AKOS0062727562,5-Dimethyl-1,3-benzenedicarbonitrile1,3-Benzenedicarbonitrile, 2,5-dimethyl-
Database identifiers
- CAS
107170-81-0- PubChem CID
- 4453362
- EC Number
- 682-986-8
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 226
Physicochemical properties
- Melting point
- 174 · 174-175.5 °C(Solv: benzene (71-43-2))
- Boiling point
- 294.3 · 294.3±35.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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