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Molecule
Methyl 5-Chloromethyl-2-Furoate
CAS: 2144-37-8 · C7H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2144-37-8
- Molecular Formula
- C7H7ClO3
- Molecular Mass
- 174.58 g/mol
Identifiers
CAS Registry Number
2144-37-8
SMILES
COC(=O)c1ccc(CCl)o1
InChI Key
PWXMEBZOKUPCST-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO3/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3
Names and Synonyms
- Methyl 5-Chloromethyl-2-Furoate Synonym
- 2-Furancarboxylic acid, 5-(chloromethyl)-, methyl ester Synonym
- 2-Furoic acid, 5-(chloromethyl)-, methyl ester Synonym
- Methyl 5-(chloromethyl)furan-2-carboxylate Synonym
- 5-Carbomethoxyfurfuryl chloride Synonym
- Methyl 5-chloromethyl-2-furoate Synonym
- Methyl 5-(chloromethyl)furoate Synonym
- Methyl 5-chloromethyl-2-furanoate Synonym
- NSC 117334 Synonym
- 5-(Chloromethyl)furan-2-carboxylic acid methyl ester Synonym
- Methyl 5-chloromethyl-2-furancarboxylate Synonym
- ST 005540 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.58 g/mol | CAS Common Chemistry |
| 174.583 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1OC(=CC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO3/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWXMEBZOKUPCST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.5 °C | CAS Common Chemistry |
| Name | Methyl 5-chloromethyl-2-furoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 1.805 | RDKit |
| Molar Refractivity | 39.604500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 174.008371764 g/mol | RDKit |
| Boiling Point | 136 °C @ 15 Torr | CAS Common Chemistry |
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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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.
External Resources
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MW = 174.58 g/mol. Edit any field — others recompute live.
