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Molecule
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
Identifiers
CAS Registry Number
51593-69-2
SMILES
O=CC1=Cc2ccccc2OC1
InChI Key
RISKINCQRSLFRK-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-6H,7H2
Names and Synonyms
- 2H-1-Benzopyran-3-Carboxaldehyde Systematic Name
- 2H-1-Benzopyran-3-carboxaldehyde Synonym
- 2H-Chromene-3-carboxaldehyde Synonym
- 2H-Chromene-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.17199999999994 g/mol | RDKit | |
| 160.172 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 160.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O2.
