Back to Search
3-Mcpd
CAS: 96-24-2 | C3H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-24-2
Molecular Formula:
C3H7ClO2
Molecular Weight:
110.54000000000002 g/mol
Names and Synonyms:
3-Mcpd
1,2-Propanediol, 3-chloro-
3-Chloro-1,2-propanediol
1-Chloro-2,3-dihydroxypropane
3-Chloro-1,2-dihydroxypropane
3-Chloropropylene glycol
Glycerin α-monochlorhydrin
Glycerol α-chlorohydrin
Glycerol α-monochlorohydrin
α-Chlorohydrin
1-Chloro-2,3-propanediol
Chloropropanediol
Glycerol 3-chlorohydrin
3-Chloropropanediol
Chlorohydrin
Glyceryl α-chlorohydrin
Glyceryl chloride
Glycerin epichlorohydrin
Glycerol monochlorohydrin
1,2-Dihydroxy-3-chloropropane
U 5897
α-Monochlorohydrin
3-Chloro-1,2-propylene glycol
1-Chloro-1-deoxyglycerol
Epibloc
Glycerin monochlorohydrin
dl-α-Chlorohydrin
(±)-2,3-Dihydroxychloropropane
(RS)-α-Chlorohydrin
(±)-3-Chloro-1,2-propanediol
(RS)-3-Chloro-1,2-propanediol
Ekorod A
3-Monochloro-1,2-propanediol
Identifiers:
SMILES:
OCC(O)CCl
InChI:
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
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 | 110.54 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-MCPD None | Legacy Database |
| cas-boiling-point | 116 °C None | Legacy Database |
| cas-canonical-smile | ClCC(O)CO None | Legacy Database |
| cas-density | 1.3218 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SSZWWUDQMAHNAQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 34.4 °C None | Legacy Database |
| cas-name | 3-Chloro-1,2-propanediol None | Legacy Database |
| wikipedia-name | 3-MCPD None | Legacy Database |
| LogP | -0.4216 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.54000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.013457144 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.812599999999993 | RDKit |
