3,4-Dimethylbenzonitrile
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Basic information
- CAS
22884-95-3- Standard SMILES
Cc1ccc(C#N)cc1C- InChIKey
OWISXYQFTOYGRO-UHFFFAOYSA-N- Molecular formula
- C9H9N
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.07349929
Names & identifiers
- Preferred name
- 3,4-Dimethylbenzonitrile
- IUPAC
- 3,4-dimethylbenzonitrile
- English name
- 3,4-Dimethylbenzonitrile
- Molecular formula
- C9H9N
- Molecular weight
- 131.17
Names & synonyms
3,4-DimethylbenzonitrileBenzonitrile, 3,4-dimethyl-1,2-Dimethyl-4-cyanobenzeneBRN 0970523EINECS 245-293-8UNII-9478C1670I9478C1670I3,4-Dimethylbenzoic acid nitrileDTXSID801774260-09-00-00536 (Beilstein Handbook Reference)RefChem:91210DTXCID3099917
Show more names
4-CYANO-O-XYLENE3,4-DimethylbenzonitXylylic acid nitrile3,4-dimethyl-benzonitril3,4-diMethylbenzenzonitrile3,4-Dimethylbenzonitrile-98%3,4-dimethyl benzene nitrile
InChI=1/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2HOWISXYQFTOYGRO-UHFFFAOYSA-N22884-95-33,4-dimethyl-benzonitrileMFCD000163803,4-dimethyl benzonitrile3.4-Dimethylbenzonitril3,4-dimethylbenzenecarbonitrile
Database identifiers
- CAS
22884-95-3- PubChem CID
- 89884
- DTXSID
DTXSID80177426- ChEMBL
CHEMBL3248214- UNII
- 9478C1670I
- EC Number
- 245-293-8
- Nikkaji
- J318.347E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
FragrancesFragrance Ingredient (Benzonitrile, 3,_4-_dimethyl-) -> IFRA transparency List
Physicochemical properties
- Melting point
- 67 °C · 67 °C
- Boiling point
- 118 · 118-122 °C(Press: 15 Torr)
- Density
- 0.99 · 0.99±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Appearance
- Off-white to yellow Solid
- BRN
- 970523 · 970523
- CAS DataBase Reference
- 22884 · 22884-95-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9478 C1670I · 9478C1670I
- NIST Chemistry Reference
- 3 · 3,4-Dimethylbenzoic acid nitrile(22884-95-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-22
- Safety Statements
- 26 · 26-36/37/39-36/37
- RIDADR
- 3276 · 3276
- RTECS
- 4357500 · DI4357500
- HazardClass
- IRRITANT-HARMFUL
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
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 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (98.3%)
Safety data
- rtecs
- DI4357500
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36/37
- hazard_class
- IRRITANT-HARMFUL
- packing_group
- III
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
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Related reactions
2 records
Compound notes
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