Cas no 3477-94-9 (1,2-Propanediol,3-chloro-, 1-benzoate)
3477-94-9 structure
Product Name:1,2-Propanediol,3-chloro-, 1-benzoate
CAS No:3477-94-9
MF:C10H11ClO3
MW:214.645542383194
CID:314558
PubChem ID:134557
Update Time:2025-04-19
1,2-Propanediol,3-chloro-, 1-benzoate Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Propanediol,3-chloro-, 1-benzoate
- (3-chloro-2-hydroxypropyl) benzoate
- 3-Chloro-2-hydroxypropyl benzoate
- 3477-94-9
- DTXSID90956249
- 3-Chloro-1,2-propanediol 1-benzoate
- 3-Chloro-1,2-propanediol-1-benzoate
- Benzoic acid, 3-chloro-2-hydroxypropyl ester
- BRN 2367666
- CHEMBL3276482
- 1-Benzoyloxy-3-chloropropan-2-ol
- 1,2-Propanediol, 3-chloro-, 1-benzoate
- 1-benzoyloxy-3-chloro-2-propanol
- U 27,574
- SOEGKTCFKODFPT-UHFFFAOYSA-N
- SCHEMBL6906213
-
- Inchi： 1S/C10H11ClO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
- InChI Key： SOEGKTCFKODFPT-UHFFFAOYSA-N
- SMILES： ClCC(COC(C1C=CC=CC=1)=O)O
Computed Properties
- Exact Mass: 214.03973
- Monoisotopic Mass: 214.039672
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 5
- Complexity: 178
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.2
- Topological Polar Surface Area: 46.5
Experimental Properties
- Density: 1.2413 (rough estimate)
- Boiling Point: 308.11°C (rough estimate)
- Flash Point: 167.5°C
- Refractive Index: 1.5390 (estimate)
- PSA: 46.53
- LogP: 1.44310
1,2-Propanediol,3-chloro-, 1-benzoate Related Literature
-
1. Reactions of 1,3-dioxolanes with iodine monochloride: formation of chlorohydrin esters and diol monoestersBeverley D. Glass,André Goosen,Cedric W. McCleland J. Chem. Soc. Perkin Trans. 2 1993 2175
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