3,5-Dimethylbenzonitrile

HCID 89718CAS 22445-42-7

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Basic information

Standard SMILES: Cc1cc(C)cc(C#N)c1
InChIKey: YFKRLZLGVDDKAL-UHFFFAOYSA-N
Molecular formula: C9H9N
Average molar mass: 131.17 g/mol
Monoisotopic mass: 131.07349929

Names & identifiers

Preferred name: 3,5-Dimethylbenzonitrile
IUPAC: 3,5-dimethylbenzonitrile
English name: 3,5-Dimethylbenzonitrile
Molecular formula: C9H9N
Molecular weight: 131.17

Names & synonyms

3,5-Dimethylbenzonitrile22445-42-7DTXSID50176986EINECS 245-001-9RefChem:487020DTXCID2099477245-001-9Benzonitrile, 3,5-dimethyl-MFCD000606703.5-Dimethylbenzonitrile3,5-Dimethyl-benzonitrile3.5-Dimethyl-benzonitrile

Show more names

1,3-Dimethyl-5-cyanobenzene3,5-DIMETHYLBENZONITRILE 98%3,5-dimethylphenyl carbonitrile3,5-dimethylbenzenecarbonitrile

3,5-Dimethylbenzonitrile #AKOS005145654AC-26718SY016824Z838974050A4816AM20060238FT-0638234

Database identifiers

CAS: 22445-42-7
PubChem CID: 89718
DTXSID: DTXSID50176986
EC Number: 245-001-9
Nikkaji: J275.782F

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 143

Physicochemical properties

Melting point: 42 · 42-43°C
Boiling point: 243.1 · 243.1±9.0 °C(Predicted)
Density: 0.99 · 0.99±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: White to light yellow Solid
CAS DataBase Reference: 22445 · 22445-42-7(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Benzonitrile, 3,5-dimethyl-(22445-42-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 26 · 26-36/37/39
RIDADR: 3276 · 3276
HazardClass: IRRITANT-HARMFUL
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.