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Molecule
Anthracene
CAS: 120-12-7 · C14H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-12-7
- Molecular Formula
- C14H10
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
120-12-7
SMILES
c1ccc2cc3ccccc3cc2c1
InChI Key
MWPLVEDNUUSJAV-UHFFFAOYSA-N
InChI
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
Names and Synonyms
- Anthracene Common Name
- Anthracene Synonym
- Anthracin Synonym
- Green Oil Synonym
- Paranaphthalene Synonym
- Tetra Olive N2G Synonym
- NSC 7958 Synonym
- A 0495 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23399999999995 g/mol | RDKit | |
| 178.234 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.25 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Anthracene | CAS Common Chemistry |
| Boiling Point | 342 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2C=C3C=CC=CC3=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | Anthracene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.993000000000002 | RDKit |
| 3.993 | RDKit | |
| Molar Refractivity | 61.45400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.07825032 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 = 178.23 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10.
