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Molecule
3,4-Dichlorobenzenemethanamine
CAS: 102-49-8 · C7H7Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-49-8
- Molecular Formula
- C7H7Cl2N
- Molecular Mass
- 176.05 g/mol
Identifiers
CAS Registry Number
102-49-8
SMILES
NCc1ccc(Cl)c(Cl)c1
InChI Key
IXHNFOOSLAWRBQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
Names and Synonyms
- 3,4-Dichlorobenzenemethanamine Systematic Name
- Benzenemethanamine, 3,4-dichloro- Synonym
- Benzylamine, 3,4-dichloro- Synonym
- 3,4-Dichlorobenzenemethanamine Synonym
- 3,4-Dichlorobenzylamine Synonym
- (3,4-Dichlorophenyl)methanamine Synonym
- ((3,4-Dichlorophenyl)methyl)amine Synonym
- NSC 25065 Synonym
- 1-(3,4-Dichlorophenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.05 g/mol | CAS Common Chemistry |
| 176.046 g/mol | RDKit | |
| 176.04 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IXHNFOOSLAWRBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 332-333 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 3,4-Dichlorobenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.4521000000000006 | RDKit |
| 2.4521 | RDKit | |
| 2.43 | chempirical lib | |
| Molar Refractivity | 44.35340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 174.995554584 g/mol | RDKit |
| Boiling Point | 139-140 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 176.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7Cl2N.
