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Molecule
Pcb 31
CAS: 16606-02-3 · C12H7Cl3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16606-02-3
- Molecular Formula
- C12H7Cl3
- Molecular Mass
- 257.55 g/mol
Identifiers
CAS Registry Number
16606-02-3
SMILES
Clc1ccc(-c2cc(Cl)ccc2Cl)cc1
InChI Key
VAHKBZSAUKPEOV-UHFFFAOYSA-N
InChI
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H
Names and Synonyms
- Pcb 31 Common Name
- 1,1′-Biphenyl, 2,4′,5-trichloro- Synonym
- Biphenyl, 2,4′,5-trichloro- Synonym
- 2,4′,5-Trichloro-1,1′-biphenyl Synonym
- 2,4′,5-Trichlorobiphenyl Synonym
- 4,2′,5′-Trichlorobiphenyl Synonym
- Delor 103 Synonym
- PCB 31 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.55 g/mol | CAS Common Chemistry |
| 257.54699999999997 g/mol | RDKit | |
| 257.547 g/mol | RDKit | |
| 257.538 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC(=CC1)C2=CC(Cl)=CC=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=VAHKBZSAUKPEOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | PCB 31 | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.313800000000001 | RDKit |
| 5.3138 | RDKit | |
| Molar Refractivity | 66.90800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.961333264 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 = 257.55 g/mol. Edit any field — others recompute live.
