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Chlorflurenol Methyl
CAS: 2536-31-4 | C15H11ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2536-31-4
Molecular Formula:
C15H11ClO3
Molecular Mass:
274.70 g/mol
Names and Synonyms:
Chlorflurenol Methyl
9H-Fluorene-9-carboxylic acid, 2-chloro-9-hydroxy-, methyl ester
Chloroflurenol methyl ester
EMD 7301
EMD 7301W
Chlorflurenol methyl
EMD-IT 3456
CME 74050
Chlorflurenol methyl ester
CF 125
CME 74050P
Chlorflurecol methyl ester
Fluorene-9-carboxylic acid, 2-chloro-9-hydroxy-, methyl ester
IT 3456
2-Chloro-9-fluorenol-9-carboxylic acid methyl ester
Methyl 2-chloro-9-fluorenol-9-carboxylate
Methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
Methyl morphactin
Methyl-2-chloro-9-hydroxyfluorene-9-carboxylic acid
Morphactin IT 3456
TH 417-H
Chlorflurecol-methyl
2-Chloro-9-hydroxyfluorene-9-carboxylic acid methyl ester
Chlorfluorenolmethyl
Maintain
Maintain A
Chlorfluorenol IT 3456
2-Chloro-9-hydroxy-9H-fluorene-9-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21
InChI:
InChI=1S/C15H11ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15/h2-8,18H,1H3
Key Properties
Melting Point
136-142 °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 | 274.70 g/mol | CAS Common Chemistry |
| 274.70300000000003 g/mol | RDKit | |
| 274.03967189200006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1(O)C=2C=CC=CC2C3=CC=C(Cl)C=C31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15/h2-8,18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LINPVWIEWJTEEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-142 °C | CAS Common Chemistry |
| Name | Chlorflurenol methyl | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.729300000000001 | RDKit |
| Molar Refractivity | 71.90280000000003 | RDKit |
