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Molecule
4-[(2-Chloroethyl)Methylamino]Benzaldehyde
CAS: 94-31-5 · C10H12ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-31-5
- Molecular Formula
- C10H12ClNO
- Molecular Mass
- 197.67 g/mol
Identifiers
CAS Registry Number
94-31-5
SMILES
CN(CCCl)c1ccc(C=O)cc1
InChI Key
IYFULQJDHJGQKQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12ClNO/c1-12(7-6-11)10-4-2-9(8-13)3-5-10/h2-5,8H,6-7H2,1H3
Names and Synonyms
- 4-[(2-Chloroethyl)Methylamino]Benzaldehyde Synonym
- Benzaldehyde, 4-[(2-chloroethyl)methylamino]- Synonym
- Benzaldehyde, p-[(2-chloroethyl)methylamino]- Synonym
- 4-[(2-Chloroethyl)methylamino]benzaldehyde Synonym
- 4-(N-2-Chloroethyl-N-methylamino)benzaldehyde Synonym
- 4-[N-Methyl-N-(β-chloroethyl)amino]benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.67 g/mol | CAS Common Chemistry |
| 197.66500000000002 g/mol | RDKit | |
| 197.665 g/mol | RDKit | |
| 197.662 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=C(C=C1)N(C)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO/c1-12(7-6-11)10-4-2-9(8-13)3-5-10/h2-5,8H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYFULQJDHJGQKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 4-[(2-Chloroethyl)methylamino]benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.1741 | RDKit |
| Molar Refractivity | 55.819500000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 197.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 197.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClNO.
