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1-Chloro-2-Propanol
CAS: 127-00-4 | C3H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-00-4
Molecular Formula:
C3H7ClO
Molecular Weight:
94.541 g/mol
Names and Synonyms:
1-Chloro-2-Propanol
Synonym
2-Propanol, 1-chloro-
Synonym
1-Chloro-2-propanol
Synonym
1-Chloroisopropyl alcohol
Synonym
α-Propylene chlorohydrin
Synonym
sec-Propylene chlorohydrin
Synonym
1-Chloro-2-hydroxypropane
Synonym
(±)-1-Chloro-2-propanol
Synonym
NSC 77373
Synonym
Identifiers:
SMILES:
CC(O)CCl
InChI:
InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 94.54 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| cas-boiling-point | 126-127 °C None | Legacy Database |
| cas-canonical-smile | ClCC(O)C None | Legacy Database |
| cas-density | 1.115 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YYTSGNJTASLUOY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Chloro-2-propanol None | Legacy Database |
| LogP | 0.6060000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.541 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.018542524 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.400799999999993 | RDKit |