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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
Names and Synonyms:
Methyl 5-Chloromethyl-2-Furoate
2-Furancarboxylic acid, 5-(chloromethyl)-, methyl ester
2-Furoic acid, 5-(chloromethyl)-, methyl ester
Methyl 5-(chloromethyl)furan-2-carboxylate
5-Carbomethoxyfurfuryl chloride
Methyl 5-chloromethyl-2-furoate
Methyl 5-(chloromethyl)furoate
Methyl 5-chloromethyl-2-furanoate
NSC 117334
5-(Chloromethyl)furan-2-carboxylic acid methyl ester
Methyl 5-chloromethyl-2-furancarboxylate
ST 005540
Identifiers:
SMILES:
COC(=O)c1ccc(CCl)o1
InChI:
InChI=1S/C7H7ClO3/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3
Key Properties
Boiling Point
136 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
32.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.58 g/mol | CAS Common Chemistry |
| 174.583 g/mol | RDKit | |
| 174.008371764 g/mol | RDKit | |
| Boiling Point | 136 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.805 | RDKit |
| Molar Refractivity | 39.604500000000016 | RDKit |
