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Molecule
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 Mass
- 110.54 g/mol
Identifiers
CAS Registry Number
96-24-2
SMILES
OCC(O)CCl
InChI Key
SSZWWUDQMAHNAQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
Names and Synonyms
- 3-Mcpd Synonym
- 1,2-Propanediol, 3-chloro- Synonym
- 3-Chloro-1,2-propanediol Synonym
- 1-Chloro-2,3-dihydroxypropane Synonym
- 3-Chloro-1,2-dihydroxypropane Synonym
- 3-Chloropropylene glycol Synonym
- Glycerin α-monochlorhydrin Synonym
- Glycerol α-chlorohydrin Synonym
- Glycerol α-monochlorohydrin Synonym
- α-Chlorohydrin Synonym
- 1-Chloro-2,3-propanediol Synonym
- Chloropropanediol Synonym
- Glycerol 3-chlorohydrin Synonym
- 3-Chloropropanediol Synonym
- Chlorohydrin Synonym
- Glyceryl α-chlorohydrin Synonym
- Glyceryl chloride Synonym
- Glycerin epichlorohydrin Synonym
- Glycerol monochlorohydrin Synonym
- 1,2-Dihydroxy-3-chloropropane Synonym
- U 5897 Synonym
- α-Monochlorohydrin Synonym
- 3-Chloro-1,2-propylene glycol Synonym
- 1-Chloro-1-deoxyglycerol Synonym
- Epibloc Synonym
- Glycerin monochlorohydrin Synonym
- dl-α-Chlorohydrin Synonym
- (±)-2,3-Dihydroxychloropropane Synonym
- (RS)-α-Chlorohydrin Synonym
- (±)-3-Chloro-1,2-propanediol Synonym
- (RS)-3-Chloro-1,2-propanediol Synonym
- Ekorod A Synonym
- 3-Monochloro-1,2-propanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.54 g/mol | CAS Common Chemistry |
| 110.54000000000002 g/mol | RDKit | |
| 110.537 g/mol | chempirical lib | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3218 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-MCPD | CAS Common Chemistry |
| Boiling Point | 116 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SSZWWUDQMAHNAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.4 °C | CAS Common Chemistry |
| Name | 3-Chloro-1,2-propanediol | CAS Common Chemistry |
| 3-MCPD | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.4216 | RDKit |
| Molar Refractivity | 23.812599999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 110.013457144 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
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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 = 110.54 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7ClO2.
