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Cas Database |
| Name |
3-Chloro-1,2-propanediol 1-benzoate |
EINECS | N/A |
| CAS No. | 3477-94-9 | Density | 1.265g/cm3 |
| PSA | 46.53000 | LogP | 1.44310 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C10H11 Cl O3 | Boiling Point | 353.4°Cat760mmHg |
| Molecular Weight | 214.649 | Flash Point | 167.5°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Moderately toxic by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of Cl−. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1-Benzoyloxy-3-chloropropan-2-ol;3-Benzoyloxy-1-chloro-2-propanol; 3-Chloro-2-hydroxypropyl benzoate |
Article Data | 14 |
3-Chloro-1,2-propanediol 1-benzoate Chemical Properties
Molecule structure of 3-Chloro-1,2-propanediol 1-benzoate (CAS NO.3477-94-9) :
IUPAC Name: (3-chloro-2-hydroxypropyl) benzoate
Molecular Weight: 214.6455 g/mol
Molecular Formula: C10H11ClO3
Density: 1.265 g/cm3
Boiling Point: 353.4 °C at 760 mmHg
Flash Point: 167.5 °C
Index of Refraction: 1.545
Molar Refractivity: 53.63 cm3
Molar Volume: 169.6 cm3
Polarizability: 21.26*10-24 cm3
Surface Tension: 47 dyne/cm
Enthalpy of Vaporization: 63.14 kJ/mol
Vapour Pressure: 1.32E-05 mmHg at 25 °C
XLogP3: 2.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Exact Mass: 214.039672
MonoIsotopic Mass: 214.039672
Topological Polar Surface Area: 46.5
Heavy Atom Count: 14
Complexity: 178
Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC(CCl)O
InChI: InChI=1S/C10H11ClO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
InChIKey of 3-Chloro-1,2-propanediol 1-benzoate (CAS NO.3477-94-9) : SOEGKTCFKODFPT-UHFFFAOYSA-N
3-Chloro-1,2-propanediol 1-benzoate Toxicity Data With Reference
| 1. | ipr-mus LD50:450 mg/kg | JMCMAR Journal of Medicinal Chemistry. 20 (1977),644. |
3-Chloro-1,2-propanediol 1-benzoate Safety Profile
Moderately toxic by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of Cl−.
3-Chloro-1,2-propanediol 1-benzoate Specification
3-Chloro-1,2-propanediol 1-benzoate (CAS NO.3477-94-9) is also called 1-Benzoyloxy-3-chloropropan-2-ol ; BRN 2367666 ; Benzoic acid, 3-chloro-2-hydroxypropyl ester ; U 27,574 ; 1,2-Propanediol, 3-chloro-, 1-benzoate .
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