Back to Search
Molecule
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
Identifiers
CAS Registry Number
4830-93-7
SMILES
ClCCCCc1ccccc1
InChI Key
FLLZCZIHURYEQP-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
Names and Synonyms
- 1-Chloro-4-Phenylbutane Synonym
- Benzene, (4-chlorobutyl)- Synonym
- (4-Chlorobutyl)benzene Synonym
- 4-Phenylbutyl chloride Synonym
- 4-Phenyl-1-chlorobutane Synonym
- δ-Chlorobutylbenzene Synonym
- 1-Chloro-4-phenylbutane Synonym
- 1-(4-Chlorobutyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.67 g/mol | CAS Common Chemistry |
| 168.66700000000003 g/mol | RDKit | |
| 168.667 g/mol | RDKit | |
| 168.664 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0764 g/cm3 @ 20 °C | 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 |
| 3.2481 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 50.10000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 168.070578096 g/mol | RDKit |
| Boiling Point | 122-123 °C @ 17 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 168.67 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Cl.
