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4,5-Dimethyl-1,2-Phenylenediamine
CAS: 3171-45-7 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3171-45-7
Molecular Formula:
C8H12N2
Molecular Weight:
136.198 g/mol
Names and Synonyms:
4,5-Dimethyl-1,2-Phenylenediamine
NSC 12978
2-Amino-4,5-dimethylaniline
2,3-Diamino-5,6-dimethylbenzene
4,5-Dimethyl-1,2-diaminobenzene
4,5-Dimethyl-1,2-phenylenediamine
1,2-Diamino-4,5-dimethylbenzene
o-Xylene-4,5-diamine
4,5-Diamino-1,2-dimethylbenzene
4,5-Dimethyl-o-phenylenediamine
1,2-Dimethyl-4,5-diaminobenzene
4,5-Diamino-o-xylene
4,5-Dimethyl-1,2-benzenediamine
o-Phenylenediamine, 4,5-dimethyl-
1,2-Benzenediamine, 4,5-dimethyl-
Identifiers:
SMILES:
Cc1cc(N)c(N)cc1C
InChI:
InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.198 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.100048384 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 52.04 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.46784 | RDKit |
molecular_mass | 136.20 g/mol | Legacy Database |
cas-canonical-smile | NC=1C=C(C(=CC1N)C)C None | Legacy Database |
cas-inchi | InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=XSZYBMMYQCYIPC-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 133 °C None | Legacy Database |
cas-name | 4,5-Dimethyl-1,2-phenylenediamine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 44.74080000000001 | RDKit |