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4,4'-Methylenebis(2-Chloroaniline)
CAS: 101-14-4 | C13H12Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101-14-4
- Molecular Formula
- C13H12Cl2N2
- Molecular Mass
- 267.16 g/mol
Identifiers
CAS Registry Number
101-14-4
SMILES
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
InChI Key
IBOFVQJTBBUKMU-UHFFFAOYSA-N
InChI
InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2
Names and Synonyms
- 4,4'-Methylenebis(2-Chloroaniline) Systematic Name
- Benzenamine, 4,4′-methylenebis[2-chloro- Synonym
- Aniline, 4,4′-methylenebis[2-chloro- Synonym
- 4,4′-Methylenebis[2-chlorobenzenamine] Synonym
- MOCA (curing agent) Synonym
- 3,3′-Dichloro-4,4′-diaminodiphenylmethane Synonym
- Methylenebis(o-chloroaniline) Synonym
- Bis(3-chloro-4-aminophenyl)methane Synonym
- Methylenebis(3-chloro-4-aminobenzene) Synonym
- 4,4′-Methylenebis[2-chloroaniline] Synonym
- Quodorole Synonym
- Bis(4-amino-3-chlorophenyl)methane Synonym
- Diamet Kh Synonym
- MOCA Synonym
- Millionate M Synonym
- 4,4′-Methylenebis[o-chloroaniline] Synonym
- Cuamine MT Synonym
- MBOCA Synonym
- Bisamine S Synonym
- Curene 442 Synonym
- 4,4′-Methylenebis(2-chloraniline) Synonym
- Diamet X Synonym
- Cuamine M Synonym
- SL 4037 Synonym
- CPP 100 Synonym
- Bisamine A Synonym
- 2,2′-Dichloro-4,4′-methylenedianiline Synonym
- NSC 52954 Synonym
- Ihara Cuamine MT Synonym
- Methylenebis(chloraniline) Synonym
- Kuralon Synonym
- Pandex E Synonym
- Pandex M 3202 Synonym
- Isocross SM Synonym
- HR 100 (amine) Synonym
- HR 100 Synonym
- DKh Synonym
- Vibracure A 133 Synonym
- Vibracure 133 Synonym
- Curalon M Synonym
- Cuamine K Synonym
- [4-(4-Amino-3-chlorobenzyl)-2-chlorophenyl]amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.16 g/mol | CAS Common Chemistry |
| 267.159 g/mol | RDKit | |
| 267.153 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.44 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,4%27-Methylenebis(2-chloroaniline) | CAS Common Chemistry |
| Boiling Point | 378.9 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC(=CC=C1N)CC2=CC=C(N)C(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IBOFVQJTBBUKMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 3,3′-Dichloro-4,4′-diaminodiphenylmethane | CAS Common Chemistry |
| 4,4'-Methylenebis(2-chloroaniline) | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 3.7486000000000015 | RDKit |
| 3.7486 | RDKit | |
| Molar Refractivity | 74.53480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 266.037753744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
