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2H-1-Benzopyran-3-Carboxaldehyde
CAS: 51593-69-2 | C10H8O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
51593-69-2
Molecular Formula:
C10H8O2
Molecular Mass:
160.17 g/mol
Names and Synonyms:
2H-1-Benzopyran-3-Carboxaldehyde
2H-1-Benzopyran-3-carboxaldehyde
2H-Chromene-3-carboxaldehyde
2H-Chromene-3-carbaldehyde
Identifiers:
SMILES:
O=CC1=Cc2ccccc2OC1
InChI:
InChI=1S/C10H8O2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-6H,7H2
Key Properties
Melting Point
70 °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 | 160.17 g/mol | CAS Common Chemistry |
| 160.17199999999994 g/mol | RDKit | |
| 160.052429496 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=2C=CC=CC2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-6H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RISKINCQRSLFRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 2H-1-Benzopyran-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6613 | RDKit |
| Molar Refractivity | 45.97800000000002 | RDKit |
