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1-Chloro-4-Phenylbutane
CAS: 4830-93-7 | C10H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4830-93-7
Molecular Formula:
C10H13Cl
Molecular Mass:
168.67 g/mol
Names and Synonyms:
1-Chloro-4-Phenylbutane
Benzene, (4-chlorobutyl)-
(4-Chlorobutyl)benzene
4-Phenylbutyl chloride
4-Phenyl-1-chlorobutane
δ-Chlorobutylbenzene
1-Chloro-4-phenylbutane
1-(4-Chlorobutyl)benzene
Identifiers:
SMILES:
ClCCCCc1ccccc1
InChI:
InChI=1S/C10H13Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
Key Properties
Boiling Point
122-123 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
53 °C
CAS Common Chemistry
Density
1.08 g/cm³
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 | 168.67 g/mol | CAS Common Chemistry |
| 168.66700000000003 g/mol | RDKit | |
| 168.070578096 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0764 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 122-123 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FLLZCZIHURYEQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-phenylbutane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2481000000000018 | RDKit |
| Molar Refractivity | 50.10000000000004 | RDKit |
