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Molecule
4,4′-Bis(Chloromethyl)Biphenyl
CAS: 1667-10-3 · C14H12Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1667-10-3
- Molecular Formula
- C14H12Cl2
- Molecular Mass
- 251.16 g/mol
Identifiers
CAS Registry Number
1667-10-3
SMILES
ClCc1ccc(-c2ccc(CCl)cc2)cc1
InChI Key
INZDTEICWPZYJM-UHFFFAOYSA-N
InChI
InChI=1S/C14H12Cl2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2
Names and Synonyms
- 4,4′-Bis(Chloromethyl)Biphenyl Systematic Name
- 1,1′-Biphenyl, 4,4′-bis(chloromethyl)- Synonym
- p,p′-Bitolyl, α,α′-dichloro- Synonym
- 4,4′-Bis(chloromethyl)-1,1′-biphenyl Synonym
- 4,4′-Bis(chloromethyl)biphenyl Synonym
- 4,4′-Bis(chloromethyl)diphenyl Synonym
- p,p′-Bis(chloromethyl)biphenyl Synonym
- NSC 74077 Synonym
- 4,4′-Dichloromethyldiphenyl Synonym
- 1-(Chloromethyl)-4-[4-(chloromethyl)phenyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.16 g/mol | CAS Common Chemistry |
| 251.15599999999998 g/mol | RDKit | |
| 251.156 g/mol | RDKit | |
| 251.15 g/mol | chempirical lib | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(C=C1)C=2C=CC(=CC2)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C14H12Cl2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=INZDTEICWPZYJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136 °C | CAS Common Chemistry |
| Name | 4,4′-Bis(chloromethyl)biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.8312000000000035 | RDKit |
| 4.8312 | RDKit | |
| Molar Refractivity | 70.99200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 250.031605744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 251.16 g/mol. Edit any field — others recompute live.
