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1,3-Bis(Bromomethyl)Benzene
CAS: 626-15-3 | C8H8Br2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
626-15-3
Molecular Formula:
C8H8Br2
Molecular Mass:
263.96 g/mol
Names and Synonyms:
1,3-Bis(Bromomethyl)Benzene
Benzene, 1,3-bis(bromomethyl)-
m-Xylene, α,α′-dibromo-
1,3-Bis(bromomethyl)benzene
m-Xylylene dibromide
α,α′-Dibromo-m-xylene
m-Bis(bromomethyl)benzene
m-(Bromomethyl)benzyl bromide
α,α′-m-Xylene dibromide
NSC 28040
α,α′-Dibromo-1,3-xylene
1,3-Dibromomethyl benzene
Identifiers:
SMILES:
BrCc1cccc(CBr)c1
InChI:
InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2
Key Properties
Boiling Point
158-160 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
77 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.96 g/mol | CAS Common Chemistry |
| 261.899274456 g/mol | RDKit | |
| Boiling Point | 158-160 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC1=CC=CC(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OXHOPZLBSSTTBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | 1,3-Bis(bromomethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4764000000000017 | RDKit |
| Molar Refractivity | 51.70400000000002 | RDKit |
