Back to Search
Molecule
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 Mass
- 94.54 g/mol
Identifiers
CAS Registry Number
127-00-4
SMILES
CC(O)CCl
InChI Key
YYTSGNJTASLUOY-UHFFFAOYSA-N
InChI
InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.54 g/mol | CAS Common Chemistry |
| 94.541 g/mol | RDKit | |
| 94.538 g/mol | chempirical lib | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.115 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 126-127 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYTSGNJTASLUOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.6060000000000001 | RDKit |
| 0.606 | RDKit | |
| Molar Refractivity | 22.400799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 94.018542524 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
Convert
Quick conversion
MW = 94.54 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7ClO.
