Back to Search
Molecule
Haematoxylin
CAS: 517-28-2 · C16H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 517-28-2
- Molecular Formula
- C16H14O6
- Molecular Mass
- 302.28 g/mol
Identifiers
CAS Registry Number
517-28-2
SMILES
Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
InChI Key
WZUVPPKBWHMQCE-XJKSGUPXSA-N
InChI
InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1
Names and Synonyms
- Haematoxylin Common Name
- Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-, (6aS,11bR)- Synonym
- Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro- Synonym
- Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-, (6aS-cis)- Synonym
- (6aS,11bR)-7,11b-Dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol Synonym
- Haematoxylin Synonym
- Hematoxyline Synonym
- Hydroxybrasilin Synonym
- Hematoxylin Synonym
- Hydroxybrazilin Synonym
- (+)-Hematoxylin Synonym
- NSC 270085 Synonym
- (6AS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.28 g/mol | CAS Common Chemistry |
| 302.2820000000001 g/mol | RDKit | |
| 302.282 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Haematoxylin | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WZUVPPKBWHMQCE-XJKSGUPXSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | Hematoxylin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.38000000000001 Ų | RDKit |
| 110.38 Ų | RDKit | |
| LogP | 1.3204999999999993 | RDKit |
| 1.3205 | RDKit | |
| Molar Refractivity | 75.53500000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 302.079038168 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
Convert
Quick conversion
MW = 302.28 g/mol. Edit any field — others recompute live.
