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6-Chlorovanillin

CAT: 0804-HY-W077917-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W077917-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
6-Chlorovanillin is identified in waste waters from bleached kraft pulp mills in Ontario and earlier also elsewhere>[1].
CAS Number
18268-76-3
UNSPSC
12352005
Hazard Statement
H302-H315-H317-H319-H335
Target
Others
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/6-chlorovanillin.html
Solubility
10 mM in DMSO
Smiles
O=CC1=CC(OC)=C(O)C=C1Cl
Molecular Formula
C8H7ClO3
Molecular Weight
186.59
Precautions
P261-P264-P270-P271-P272-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362-P403+P233-P405-P501
References & Citations
[1]J.Hyötyläinen, et al. Chemical degradation products of lignin and humic substances part I Synthesis, structure verification and gas chromatographic separation of chlorinated vanillins and syringaldehydes. Chemosphere. Volume 26, Issue 10, May 1993, Pages 1843-1858.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-Chloro-4-hydroxy-5-methoxybenzaldehyde
CAS Number18268-76-3
PubChem CID29000
IUPAC Name2-chloro-4-hydroxy-5-methoxybenzaldehyde
Molecular FormulaC8H7ClO3
Molecular Weight186.59
XLogP2.1
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity162
SMILES
COC1=C(C=C(C(=C1)C=O)Cl)O
InChI
InChI=1S/C8H7ClO3/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-4,11H,1H3
InChIKey
ZOKLABLCKDZYOP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-4-hydroxy-5-methoxybenzaldehyde
CAS: 18268-76-3
CID: 29000
Formula: C8H7ClO3
MW: 186.59
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.59
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass186.0083718
Monoisotopic Mass186.0083718
Topological Polar Surface Area46.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity162
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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