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(3-Cyanomethyl-5-Methylphenyl)Acetonitrile
CAS: 120511-74-2 | C11H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120511-74-2
Molecular Formula:
C11H10N2
Molecular Mass:
170.21 g/mol
Names and Synonyms:
(3-Cyanomethyl-5-Methylphenyl)Acetonitrile
1,3-Benzenediacetonitrile, 5-methyl-
5-Methyl-1,3-benzenediacetonitrile
5-Methylbenzene-1,3-diacetonitrile
(3-Cyanomethyl-5-methylphenyl)acetonitrile
Identifiers:
SMILES:
Cc1cc(CC#N)cc(CC#N)c1
InChI:
InChI=1S/C11H10N2/c1-9-6-10(2-4-12)8-11(7-9)3-5-13/h6-8H,2-3H2,1H3
Key Properties
Boiling Point
224-225 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
73 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.215 g/mol | RDKit | |
| 170.08439832 g/mol | RDKit | |
| Boiling Point | 224-225 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC(=CC(=C1)CC#N)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10N2/c1-9-6-10(2-4-12)8-11(7-9)3-5-13/h6-8H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJCXEUYJQHPEAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | (3-Cyanomethyl-5-methylphenyl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 2.12718 | RDKit |
| Molar Refractivity | 49.813000000000024 | RDKit |
