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Molecule
3,3'-Dichlorobenzidine
CAS: 91-94-1 · C12H10Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-94-1
- Molecular Formula
- C12H10Cl2N2
- Molecular Mass
- 253.13 g/mol
Identifiers
CAS Registry Number
91-94-1
SMILES
Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl
InChI Key
HUWXDEQWWKGHRV-UHFFFAOYSA-N
InChI
InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2
Names and Synonyms
- 3,3'-Dichlorobenzidine Synonym
- [1,1′-Biphenyl]-4,4′-diamine, 3,3′-dichloro- Synonym
- Benzidine, 3,3′-dichloro- Synonym
- 3,3′-Dichloro[1,1′-biphenyl]-4,4′-diamine Synonym
- C.I. 23060 Synonym
- o,o′-Dichlorobenzidine Synonym
- 3,3′-Dichlorobenzidine Synonym
- 3,3′-Dichlorobiphenyl-4,4′-diamine Synonym
- 3,3′-Dichloro-4,4′-diaminobiphenyl Synonym
- Curithane C 126 Synonym
- 4,4′-Diamino-3,3′-dichlorodiphenyl Synonym
- 4,4′-Diamino-3,3′-dichlorobiphenyl Synonym
- 4′-Amino-3,3′-dichloro[1,1′-biphenyl]-4-ylamine Synonym
- 3,3′-Dichloro-p,p′-bianiline Synonym
- NSC 154073 Synonym
- 4,4′-Bis(2-chloroaniline) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.13 g/mol | CAS Common Chemistry |
| 253.13199999999998 g/mol | RDKit | |
| 253.132 g/mol | RDKit | |
| 253.126 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,3%27-Dichlorobenzidine | CAS Common Chemistry |
| Boiling Point | 402 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(C=CC1N)C2=CC=C(N)C(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HUWXDEQWWKGHRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | 3,3′-Dichlorobenzidine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 3.8248000000000015 | RDKit |
| 3.8248 | RDKit | |
| Molar Refractivity | 70.7228 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.02210368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 253.13 g/mol. Edit any field — others recompute live.
