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Molecule
Neophyl Chloride
CAS: 515-40-2 · C10H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 515-40-2
- Molecular Formula
- C10H13Cl
- Molecular Mass
- 168.67 g/mol
Identifiers
CAS Registry Number
515-40-2
SMILES
CC(C)(CCl)c1ccccc1
InChI Key
DNXXUUPUQXSUFH-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
Names and Synonyms
- Neophyl Chloride Common Name
- Benzene, (2-chloro-1,1-dimethylethyl)- Synonym
- (2-Chloro-1,1-dimethylethyl)benzene Synonym
- (β-Chloro-tert-butyl)benzene Synonym
- (β-Chloro-α,α-dimethyl)ethylbenzene Synonym
- 1-Chloro-2-methyl-2-phenylpropane Synonym
- Neophyl chloride Synonym
- β,β-Dimethylphenethyl chloride Synonym
- 2-Methyl-2-phenylpropyl chloride Synonym
- NSC 54159 Synonym
- NSC 923 Synonym
- (1,1-Dimethyl-2-chloroethyl)benzene Synonym
- (1-Chloro-2-methylpropan-2-yl)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 | 1.05 g/cm³ | CAS Common Chemistry |
| 1.047 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neophyl_chloride | CAS Common Chemistry |
| Boiling Point | 223 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(C=1C=CC=CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNXXUUPUQXSUFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54.5-55 °C | CAS Common Chemistry |
| Name | Neophyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.203000000000001 | RDKit |
| 3.203 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 50.18800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 168.070578096 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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Quick conversion
MW = 168.67 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Cl.
