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2-Chloro-6-hydroxy-3-methylanisole

CAT: 0127-OR1083287-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1083287-01Size:250 mg
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CAS Number
1394965-96-8
MDL Number
MFCD23110798
Purity
97%
Smiles
C1 (c (ccc (c1OC) O) C) Cl

Chemical Information

2-Chloro-6-hydroxy-3-methylanisole
CAS Number1394965-96-8
PubChem CID84654481
IUPAC Name3-chloro-2-methoxy-4-methylphenol
Molecular FormulaC8H9ClO2
Molecular Weight172.61
XLogP2.5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity129
SMILES
CC1=C(C(=C(C=C1)O)OC)Cl
InChI
InChI=1S/C8H9ClO2/c1-5-3-4-6(10)8(11-2)7(5)9/h3-4,10H,1-2H3
InChIKey
XJWDGEBXKQBFMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-6-hydroxy-3-methylanisole
CAS: 1394965-96-8
CID: 84654481
Formula: C8H9ClO2
MW: 172.61
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.61
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass172.0291072
Monoisotopic Mass172.0291072
Topological Polar Surface Area29.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity129
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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