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3-Chloropropyl Acetate

CAT: 0572-TRC-C327210-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C327210-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
628-09-1
Synonyms
Acetic Acid 3-Chloropropyl Ester; 3-Chloro-1-propyl Acetate; Acetic Acid 3-Chloropropyl Ester
Hazard Statement
No Data Available
Smiles
CC(=O)OCCCCl
Molecular Formula
C5H9ClO2
Molecular Weight
136.58
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-Propanol, 3-chloro-, acetate
CAS Number628-09-1
PubChem CID12334
IUPAC Name3-chloropropyl acetate
Molecular FormulaC5H9ClO2
Molecular Weight136.58
XLogP1.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count8
Formal Charge0
Complexity72
SMILES
CC(=O)OCCCCl
InChI
InChI=1S/C5H9ClO2/c1-5(7)8-4-2-3-6/h2-4H2,1H3
InChIKey
KPOHQIPNNIMWRL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Propanol, 3-chloro-, acetate
CAS: 628-09-1
CID: 12334
Formula: C5H9ClO2
MW: 136.58
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.58
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass136.0291072
Monoisotopic Mass136.0291072
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity72.8
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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