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Molecule
3-Chloro-1-Phenyl-1-Propanol
CAS: 18776-12-0 · C9H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18776-12-0
- Molecular Formula
- C9H11ClO
- Molecular Mass
- 170.64 g/mol
Identifiers
CAS Registry Number
18776-12-0
SMILES
OC(CCCl)c1ccccc1
InChI Key
JZFUHAGLMZWKTF-UHFFFAOYSA-N
InChI
InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
Names and Synonyms
- 3-Chloro-1-Phenyl-1-Propanol Systematic Name
- Benzenemethanol, α-(2-chloroethyl)- Synonym
- Benzyl alcohol, α-(2-chloroethyl)- Synonym
- α-(2-Chloroethyl)benzenemethanol Synonym
- α-(2-Chloroethyl)benzyl alcohol Synonym
- 3-Chloro-1-phenyl-1-propanol Synonym
- (±)-3-Chloro-1-phenyl-1-propanol Synonym
- 3-Chloro-1-phenylpropanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.64 g/mol | CAS Common Chemistry |
| 170.639 g/mol | RDKit | |
| 170.636 g/mol | chempirical lib | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1344 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 130-132 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCC(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JZFUHAGLMZWKTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-32 °C | CAS Common Chemistry |
| Name | 3-Chloro-1-phenyl-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3489000000000004 | RDKit |
| 2.3489 | RDKit | |
| Molar Refractivity | 46.738800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 170.049842652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 170.64 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11ClO.
