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3-Chloro-1-Propanol
CAS: 627-30-5 | C3H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-30-5
Molecular Formula:
C3H7ClO
Molecular Mass:
94.54 g/mol
Names and Synonyms:
3-Chloro-1-Propanol
1-Propanol, 3-chloro-
3-Chloro-1-propanol
Trimethylene chlorohydrin
1-Chloro-3-hydroxypropane
3-Chloropropanol
1-Chloro-3-propanol
3-Chloro-1-hydroxypropane
3-Chloropropyl alcohol
NSC 60190
Identifiers:
SMILES:
OCCCCl
InChI:
InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
Key Properties
Boiling Point
165 °C
CAS Common Chemistry
Density
1.11 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 | 94.54 g/mol | CAS Common Chemistry |
| 94.541 g/mol | RDKit | |
| 94.018542524 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1122 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 165 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LAMUXTNQCICZQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.6075999999999999 | RDKit |
| Molar Refractivity | 22.42279999999999 | RDKit |
